6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-3-[4-(2-oxo-4-piperidin-1-ylbutyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione

C41H51FN6O3 — CID 160688857

About 6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-3-[4-(2-oxo-4-piperidin-1-ylbutyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione

6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-3-[4-(2-oxo-4-piperidin-1-ylbutyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 160688857) has the molecular formula C41H51FN6O3 and a molecular weight of 694.90 g/mol. Its IUPAC name is 6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-3-[4-(2-oxo-4-piperidin-1-ylbutyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-3-[4-(2-oxo-4-piperidin-1-ylbutyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 160688857
• Molecular Formula: C41H51FN6O3
• Molecular Weight: 694.90 g/mol
• Exact Mass: 694.40
• IUPAC Name: 6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-3-[4-(2-oxo-4-piperidin-1-ylbutyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: CN1CCCN(Cc2ccc(-c3cccc(-n4c(=O)n(C5CCC(CC(=O)CCN6CCCCC6)CC5)c(=O)c5cc(F)cnc54)c3)cc2)CC1
• InChI: InChI=1S/C41H51FN6O3/c1-44-18-6-21-46(24-23-44)29-31-9-13-32(14-10-31)33-7-5-8-36(26-33)47-39-38(27-34(42)28-43-39)40(50)48(41(47)51)35-15-11-30(12-16-35)25-37(49)17-22-45-19-3-2-4-20-45/h5,7-10,13-14,26-28,30,35H,2-4,6,11-12,15-25,29H2,1H3
• InChIKey: RPDLEPASIXRUSC-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 83.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.90
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-3-[4-(2-oxo-4-piperidin-1-ylbutyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-3-[4-(2-oxo-4-piperidin-1-ylbutyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 160688857) is 6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-3-[4-(2-oxo-4-piperidin-1-ylbutyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-3-[4-(2-oxo-4-piperidin-1-ylbutyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-3-[4-(2-oxo-4-piperidin-1-ylbutyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione is CN1CCCN(Cc2ccc(-c3cccc(-n4c(=O)n(C5CCC(CC(=O)CCN6CCCCC6)CC5)c(=O)c5cc(F)cnc54)c3)cc2)CC1.

What is the InChIKey of 6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-3-[4-(2-oxo-4-piperidin-1-ylbutyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is RPDLEPASIXRUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51FN6O3/c1-44-18-6-21-46(24-23-44)29-31-9-13-32(14-10-31)33-7-5-8-36(26-33)47-39-38(27-34(42)28-43-39)40(50)48(41(47)51)35-15-11-30(12-16-35)25-37(49)17-22-45-19-3-2-4-20-45/h5,7-10,13-14,26-28,30,35H,2-4,6,11-12,15-25,29H2,1H3.

What are the key properties of 6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-3-[4-(2-oxo-4-piperidin-1-ylbutyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione?

6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-3-[4-(2-oxo-4-piperidin-1-ylbutyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 694.90 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-1-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]-3-[4-(2-oxo-4-piperidin-1-ylbutyl)cyclohexyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 160688857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).