4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide

C34H31F2N5O2 — CID 22225328

About 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide

4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide (PubChem CID 22225328) has the molecular formula C34H31F2N5O2 and a molecular weight of 579.65 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide
• PubChem CID: 22225328
• Molecular Formula: C34H31F2N5O2
• Molecular Weight: 579.65 g/mol
• Exact Mass: 579.24
• IUPAC Name: 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide
• SMILES: Cc1nc(N2CCC(Cc3ccccc3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(F)cc2F)cc1
• InChI: InChI=1S/C34H31F2N5O2/c1-22-29-13-14-31(42)41(28-11-8-25(9-12-28)33(43)37-21-26-7-10-27(35)20-30(26)36)32(29)39-34(38-22)40-17-15-24(16-18-40)19-23-5-3-2-4-6-23/h2-14,20,24H,15-19,21H2,1H3,(H,37,43)
• InChIKey: BAKJZNYOCLOUDP-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.65
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide?

The IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide (CID 22225328) is 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide.

What is the SMILES notation for 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide?

The canonical SMILES for 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide is Cc1nc(N2CCC(Cc3ccccc3)CC2)nc2c1ccc(=O)n2-c1ccc(C(=O)NCc2ccc(F)cc2F)cc1.

What is the InChIKey of 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide?

The InChIKey is BAKJZNYOCLOUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N5O2/c1-22-29-13-14-31(42)41(28-11-8-25(9-12-28)33(43)37-21-26-7-10-27(35)20-30(26)36)32(29)39-34(38-22)40-17-15-24(16-18-40)19-23-5-3-2-4-6-23/h2-14,20,24H,15-19,21H2,1H3,(H,37,43).

What are the key properties of 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide?

4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide has a molecular weight of 579.65 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-benzylpiperidin-1-yl)-4-methyl-7-oxopyrido[2,3-d]pyrimidin-8-yl]-N-[(2,4-difluorophenyl)methyl]benzamide is sourced from PubChem (CID 22225328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).