3-[4-[2-(1,5-dimethylpyrazol-3-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-1-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

C38H41FN6O3 — CID 159570195

About 3-[4-[2-(1,5-dimethylpyrazol-3-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-1-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

3-[4-[2-(1,5-dimethylpyrazol-3-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-1-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 159570195) has the molecular formula C38H41FN6O3 and a molecular weight of 648.78 g/mol. Its IUPAC name is 3-[4-[2-(1,5-dimethylpyrazol-3-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-1-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[4-[2-(1,5-dimethylpyrazol-3-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-1-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 159570195
• Molecular Formula: C38H41FN6O3
• Molecular Weight: 648.78 g/mol
• Exact Mass: 648.32
• IUPAC Name: 3-[4-[2-(1,5-dimethylpyrazol-3-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-1-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: Cc1cc(C(=O)CC2CCC(n3c(=O)c4cc(F)cnc4n(-c4cccc(-c5ccc(CN6CCCCC6)cc5)c4)c3=O)CC2)nn1C
• InChI: InChI=1S/C38H41FN6O3/c1-25-19-34(41-42(25)2)35(46)20-26-11-15-31(16-12-26)45-37(47)33-22-30(39)23-40-36(33)44(38(45)48)32-8-6-7-29(21-32)28-13-9-27(10-14-28)24-43-17-4-3-5-18-43/h6-10,13-14,19,21-23,26,31H,3-5,11-12,15-18,20,24H2,1-2H3
• InChIKey: MHSFWJPHEKGZNH-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 95.02 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.78
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1,5-dimethylpyrazol-3-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-1-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 3-[4-[2-(1,5-dimethylpyrazol-3-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-1-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 159570195) is 3-[4-[2-(1,5-dimethylpyrazol-3-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-1-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 3-[4-[2-(1,5-dimethylpyrazol-3-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-1-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 3-[4-[2-(1,5-dimethylpyrazol-3-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-1-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is Cc1cc(C(=O)CC2CCC(n3c(=O)c4cc(F)cnc4n(-c4cccc(-c5ccc(CN6CCCCC6)cc5)c4)c3=O)CC2)nn1C.

What is the InChIKey of 3-[4-[2-(1,5-dimethylpyrazol-3-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-1-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is MHSFWJPHEKGZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN6O3/c1-25-19-34(41-42(25)2)35(46)20-26-11-15-31(16-12-26)45-37(47)33-22-30(39)23-40-36(33)44(38(45)48)32-8-6-7-29(21-32)28-13-9-27(10-14-28)24-43-17-4-3-5-18-43/h6-10,13-14,19,21-23,26,31H,3-5,11-12,15-18,20,24H2,1-2H3.

What are the key properties of 3-[4-[2-(1,5-dimethylpyrazol-3-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-1-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

3-[4-[2-(1,5-dimethylpyrazol-3-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-1-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 648.78 g/mol, XLogP of 6.39, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(1,5-dimethylpyrazol-3-yl)-2-oxoethyl]cyclohexyl]-6-fluoro-1-[3-[4-(piperidin-1-ylmethyl)phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 159570195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).