2-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-6-(2-methylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one

C32H35FN6O4S — CID 57434293

About 2-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-6-(2-methylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one

2-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-6-(2-methylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 57434293) has the molecular formula C32H35FN6O4S and a molecular weight of 618.74 g/mol. Its IUPAC name is 2-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-6-(2-methylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-6-(2-methylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 57434293
• Molecular Formula: C32H35FN6O4S
• Molecular Weight: 618.74 g/mol
• Exact Mass: 618.24
• IUPAC Name: 2-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-6-(2-methylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: Cc1ccccc1-c1cc2cnc(NC3CCN(C(=O)c4ccc(F)cc4)CC3)nc2n(C2CCN(S(C)(=O)=O)CC2)c1=O
• InChI: InChI=1S/C32H35FN6O4S/c1-21-5-3-4-6-27(21)28-19-23-20-34-32(35-25-11-15-37(16-12-25)30(40)22-7-9-24(33)10-8-22)36-29(23)39(31(28)41)26-13-17-38(18-14-26)44(2,42)43/h3-10,19-20,25-26H,11-18H2,1-2H3,(H,34,35,36)
• InChIKey: YFZQCZJFXUPKFG-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 117.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.74
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-6-(2-methylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-6-(2-methylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one (CID 57434293) is 2-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-6-(2-methylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-6-(2-methylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-6-(2-methylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one is Cc1ccccc1-c1cc2cnc(NC3CCN(C(=O)c4ccc(F)cc4)CC3)nc2n(C2CCN(S(C)(=O)=O)CC2)c1=O.

What is the InChIKey of 2-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-6-(2-methylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is YFZQCZJFXUPKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O4S/c1-21-5-3-4-6-27(21)28-19-23-20-34-32(35-25-11-15-37(16-12-25)30(40)22-7-9-24(33)10-8-22)36-29(23)39(31(28)41)26-13-17-38(18-14-26)44(2,42)43/h3-10,19-20,25-26H,11-18H2,1-2H3,(H,34,35,36).

What are the key properties of 2-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-6-(2-methylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?

2-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-6-(2-methylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 618.74 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(4-fluorobenzoyl)piperidin-4-yl]amino]-6-(2-methylphenyl)-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 57434293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).