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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

CAS 871700-25-3
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 Weight 615.4 g/mol
Molecular Formula C26H23FIN5O4
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass615.07788 g/mol
Monoisotopic Mass615.07788 g/mol
Topological Polar Surface Area102 Ų
Heavy Atom Count37
Formal Charge0
Complexity1090
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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