CAS 871700-25-3

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3 End Use APIs
8 Related Intermediates

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Also known as: 871700-25-3, N-(3-((3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyrimidin-5-yl)amino)phenyl)acetamide, N-[3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]acetamide, Schembl1419112, Dtxsid901100765, Amy30054

Molecular Formula

C₂₆H₂₃FIN₅O₄

Molecular Weight

615.4 g/mol

InChI Key

VUCVSBZRQBGJPT-UHFFFAOYSA-N

1 2D Structure

CAS 871700-25-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]acetamide

2.1.2 InChI

InChI=1S/C26H23FIN5O4/c1-13-22(30-17-6-4-5-16(12-17)29-14(2)34)21-23(31(3)24(13)35)33(20-10-7-15(28)11-19(20)27)26(37)32(25(21)36)18-8-9-18/h4-7,10-12,18,30H,8-9H2,1-3H3,(H,29,34)

2.1.3 InChI Key

VUCVSBZRQBGJPT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C2=C(N(C1=O)C)N(C(=O)N(C2=O)C3CC3)C4=C(C=C(C=C4)I)F)NC5=CC(=CC=C5)NC(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 871700-25-3

2. N-(3-((3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydropyrido[2,3-d]pyrimidin-5-yl)amino)phenyl)acetamide

3. N-[3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]acetamide

4. Schembl1419112

5. Dtxsid901100765

6. Amy30054

7. Cs-m0424

8. Mfcd18207187

9. Zinc97972383

10. Cs-13337

11. F11992

12. N-[3-[[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-1,2,3,4,7,8-hexahydro-6,8-dimethyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-5-yl]amino]phenyl]acetamide

13. N-{3-[3-cyclopropyl-1-(2-fluoro-4-iodo-phenyl)-6,8-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydro-pyrido[2,3-d]pyrimidin-5-ylamino]-phenyl}-acetamide

14. N-{3-[3-cyclopropyl-1-(2-fluoro-4-iodophenyl)-6,8-dimethyl-2,4,7-trioxo-1,2,3,4,7,8-hexahydro-pyrido[2,3-d]pyrimidin-5-ylamino]phenyl}acetamide

2.3 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₃FIN₅O₄
Molecular Weight	615.4 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	615.07788 g/mol
Monoisotopic Mass	615.07788 g/mol
Topological Polar Surface Area	102 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1