Kores India Limited

CAS 668273-75-4

Chemistry, 4 End Use API, 67 Related Intermediates

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Also known as: 668273-75-4, N3w7w93lxj, Carbamic acid, [(3r)-1-[7-(2-butynyl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinaz olinyl)methyl]-2,6-dioxo-1h-purin-8-yl]-3-piperidinyl]-, 1,1-dimethylethyl ester, Tert-butyl n-[(3r)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate, (r)-tert-butyl (1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)piperidin-3-yl)carbamate, Carbamic acid, n-((3r)-1-(7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-2,6-dioxo-1h-purin-8-yl)-3-piperidinyl)-, 1,1-dimethylethyl ester

Molecular Formula

C₃₀H₃₆N₈O₄

Molecular Weight

572.7 g/mol

InChI Key

PQEIZFATTRGTNW-HXUWFJFHSA-N

FDA UNII

N3W7W93LXJ

1 2D Structure

CAS 668273-75-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl N-[(3R)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

2.1.2 InChI

InChI=1S/C30H36N8O4/c1-7-8-16-37-24-25(34-27(37)36-15-11-12-20(17-36)32-28(40)42-30(3,4)5)35(6)29(41)38(26(24)39)18-23-31-19(2)21-13-9-10-14-22(21)33-23/h9-10,13-14,20H,11-12,15-18H2,1-6H3,(H,32,40)/t20-/m1/s1

2.1.3 InChI Key

PQEIZFATTRGTNW-HXUWFJFHSA-N

2.1.4 Canonical SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)NC(=O)OC(C)(C)C)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C

2.1.5 Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)NC(=O)OC(C)(C)C)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C

2.2 Other Identifiers

2.2.1 UNII

N3W7W93LXJ

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 668273-75-4

2. N3w7w93lxj

3. Carbamic Acid, [(3r)-1-[7-(2-butynyl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinaz Olinyl)methyl]-2,6-dioxo-1h-purin-8-yl]-3-piperidinyl]-, 1,1-dimethylethyl Ester

4. Tert-butyl N-[(3r)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate

5. (r)-tert-butyl (1-(7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)piperidin-3-yl)carbamate

6. Carbamic Acid, N-((3r)-1-(7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-((4-methyl-2-quinazolinyl)methyl)-2,6-dioxo-1h-purin-8-yl)-3-piperidinyl)-, 1,1-dimethylethyl Ester

7. Boc Linagliptin

8. Unii-n3w7w93lxj

9. Schembl639988

10. Dtxsid801099745

11. Zinc114294152

12. Ac-33288

13. 1,1-dimethylethyl N-[(3r)-1-[7-(2-butyn-1-yl)-2,3,6,7-tetrahydro-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]-2,6-dioxo-1h-purin-8-yl]-3-piperidinyl]carbamate

14. 1-[(4-methyl-quinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-(3-(r)-tert-butoxycarbonylaminopiperidin-1-yl)xanthine

15. 1-[(4-methyl-quinazolin-2yl) Methyl]-3-methyl-7-(2-butyn-1-yl)-8-[(r)-3-(tert-butyloxycarbonylamino)-piperidin-1-yl]-xanthine

16. 1-[(4-methyl-quinazolin-2yl) Methyl]-3-methyl-7-(2-butyn-1-yl)-8-[(r)-3-(tert.-butyloxycarbonylamino)-piperidin-1-yl]-xanthine

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₃₀H₃₆N₈O₄
Molecular Weight	572.7 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	572.28595166 g/mol
Monoisotopic Mass	572.28595166 g/mol
Topological Polar Surface Area	126 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	1100
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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8-Bromo-3-methylxanthine

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CAS Number

93703-24-3

End Use API

Linagliptin

About the Company

The division was established in 1981 as a Specialty Chemicals Division with a focus to manufacture specia...

The division was established in 1981 as a Specialty Chemicals Division with a focus to manufacture specialty chemicals and pharmaceutical intermediates. In April 2006, the division has been renamed as ‘Pharmaceuticals & Chemicals Division’ to focus strongly on the manufacturing of active pharmaceutical ingredients and pharmaceutical intermediates. Located at Roha, the manufacturing site is about 140 km from the city of Mumbai and occupies an area of 40,000 sq.m. The division employs over 200 people and has the capacity to develop and execute a range of chemical processes. It also provides for innovative process design and scale-up.

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