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2D Structure
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

2D Structure

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