6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-hydroxy-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

C40H40F2N6O4 — CID 159962181

About 6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-hydroxy-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-hydroxy-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 159962181) has the molecular formula C40H40F2N6O4 and a molecular weight of 706.79 g/mol. Its IUPAC name is 6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-hydroxy-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-hydroxy-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 159962181
• Molecular Formula: C40H40F2N6O4
• Molecular Weight: 706.79 g/mol
• Exact Mass: 706.31
• IUPAC Name: 6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-hydroxy-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: O=c1c2cc(F)cnc2n(-c2cccc(-c3ccc(O)cc3CN3CCC[C@@H]3CO)c2)c(=O)n1C1CCC(CCc2cn3cc(F)ccc3n2)CC1
• InChI: InChI=1S/C40H40F2N6O4/c41-28-9-15-37-44-30(23-46(37)22-28)10-6-25-7-11-31(12-8-25)48-39(51)36-19-29(42)20-43-38(36)47(40(48)52)32-4-1-3-26(17-32)35-14-13-34(50)18-27(35)21-45-16-2-5-33(45)24-49/h1,3-4,9,13-15,17-20,22-23,25,31,33,49-50H,2,5-8,10-12,16,21,24H2/t25?,31?,33-/m1/s1
• InChIKey: ODLYQODNHKHVQC-CZXXWXOCSA-N
• XLogP: 6.17
• TPSA: 117.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.79
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-hydroxy-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-hydroxy-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 159962181) is 6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-hydroxy-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-hydroxy-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-hydroxy-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is O=c1c2cc(F)cnc2n(-c2cccc(-c3ccc(O)cc3CN3CCC[C@@H]3CO)c2)c(=O)n1C1CCC(CCc2cn3cc(F)ccc3n2)CC1.

What is the InChIKey of 6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-hydroxy-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is ODLYQODNHKHVQC-CZXXWXOCSA-N. The full InChI is InChI=1S/C40H40F2N6O4/c41-28-9-15-37-44-30(23-46(37)22-28)10-6-25-7-11-31(12-8-25)48-39(51)36-19-29(42)20-43-38(36)47(40(48)52)32-4-1-3-26(17-32)35-14-13-34(50)18-27(35)21-45-16-2-5-33(45)24-49/h1,3-4,9,13-15,17-20,22-23,25,31,33,49-50H,2,5-8,10-12,16,21,24H2/t25?,31?,33-/m1/s1.

What are the key properties of 6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-hydroxy-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-hydroxy-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 706.79 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-hydroxy-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 159962181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).