6-acetyl-8-cyclopentyl-5-methyl-2-[[5-[1-(2-methylsulfonylethyl)azepan-4-yl]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one

C29H38N6O4S — CID 140928121

About 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-[1-(2-methylsulfonylethyl)azepan-4-yl]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one

6-acetyl-8-cyclopentyl-5-methyl-2-[[5-[1-(2-methylsulfonylethyl)azepan-4-yl]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 140928121) has the molecular formula C29H38N6O4S and a molecular weight of 566.73 g/mol. Its IUPAC name is 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-[1-(2-methylsulfonylethyl)azepan-4-yl]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-[1-(2-methylsulfonylethyl)azepan-4-yl]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 140928121
• Molecular Formula: C29H38N6O4S
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.27
• IUPAC Name: 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-[1-(2-methylsulfonylethyl)azepan-4-yl]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(C4CCCN(CCS(C)(=O)=O)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C29H38N6O4S/c1-19-24-18-31-29(33-27(24)35(23-8-4-5-9-23)28(37)26(19)20(2)36)32-25-11-10-22(17-30-25)21-7-6-13-34(14-12-21)15-16-40(3,38)39/h10-11,17-18,21,23H,4-9,12-16H2,1-3H3,(H,30,31,32,33)
• InChIKey: PKIHJIQTFXZLTM-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 127.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-[1-(2-methylsulfonylethyl)azepan-4-yl]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-[1-(2-methylsulfonylethyl)azepan-4-yl]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one (CID 140928121) is 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-[1-(2-methylsulfonylethyl)azepan-4-yl]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-[1-(2-methylsulfonylethyl)azepan-4-yl]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-[1-(2-methylsulfonylethyl)azepan-4-yl]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one is CC(=O)c1c(C)c2cnc(Nc3ccc(C4CCCN(CCS(C)(=O)=O)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-[1-(2-methylsulfonylethyl)azepan-4-yl]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is PKIHJIQTFXZLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O4S/c1-19-24-18-31-29(33-27(24)35(23-8-4-5-9-23)28(37)26(19)20(2)36)32-25-11-10-22(17-30-25)21-7-6-13-34(14-12-21)15-16-40(3,38)39/h10-11,17-18,21,23H,4-9,12-16H2,1-3H3,(H,30,31,32,33).

What are the key properties of 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-[1-(2-methylsulfonylethyl)azepan-4-yl]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one?

6-acetyl-8-cyclopentyl-5-methyl-2-[[5-[1-(2-methylsulfonylethyl)azepan-4-yl]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 566.73 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-8-cyclopentyl-5-methyl-2-[[5-[1-(2-methylsulfonylethyl)azepan-4-yl]-2-pyridinyl]amino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 140928121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).