CAS 668273-75-4

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4 End Use APIs
76 Related Intermediates

Chemistry

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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