6-fluoro-3-[4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

C42H48FN7O3 — CID 159069222

About 6-fluoro-3-[4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

6-fluoro-3-[4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 159069222) has the molecular formula C42H48FN7O3 and a molecular weight of 717.89 g/mol. Its IUPAC name is 6-fluoro-3-[4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-fluoro-3-[4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 159069222
• Molecular Formula: C42H48FN7O3
• Molecular Weight: 717.89 g/mol
• Exact Mass: 717.38
• IUPAC Name: 6-fluoro-3-[4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: CC(C)N1CCN(Cc2ccc(-c3cccc(-n4c(=O)n(C5CCC(CC(=O)c6cn7c(n6)CCCC7)CC5)c(=O)c5cc(F)cnc54)c3)cc2)CC1
• InChI: InChI=1S/C42H48FN7O3/c1-28(2)47-20-18-46(19-21-47)26-30-9-13-31(14-10-30)32-6-5-7-35(23-32)49-40-36(24-33(43)25-44-40)41(52)50(42(49)53)34-15-11-29(12-16-34)22-38(51)37-27-48-17-4-3-8-39(48)45-37/h5-7,9-10,13-14,23-25,27-29,34H,3-4,8,11-12,15-22,26H2,1-2H3
• InChIKey: JZKZFVOMPXFIEZ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 98.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.89
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-fluoro-3-[4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 159069222) is 6-fluoro-3-[4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-fluoro-3-[4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-fluoro-3-[4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is CC(C)N1CCN(Cc2ccc(-c3cccc(-n4c(=O)n(C5CCC(CC(=O)c6cn7c(n6)CCCC7)CC5)c(=O)c5cc(F)cnc54)c3)cc2)CC1.

What is the InChIKey of 6-fluoro-3-[4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is JZKZFVOMPXFIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48FN7O3/c1-28(2)47-20-18-46(19-21-47)26-30-9-13-31(14-10-30)32-6-5-7-35(23-32)49-40-36(24-33(43)25-44-40)41(52)50(42(49)53)34-15-11-29(12-16-34)22-38(51)37-27-48-17-4-3-8-39(48)45-37/h5-7,9-10,13-14,23-25,27-29,34H,3-4,8,11-12,15-22,26H2,1-2H3.

What are the key properties of 6-fluoro-3-[4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

6-fluoro-3-[4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 717.89 g/mol, XLogP of 6.42, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[4-[2-oxo-2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)ethyl]cyclohexyl]-1-[3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 159069222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).