6-acetyl-8-cyclopentyl-2-[[5-[[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methyl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one

C29H37N7O3 — CID 118699804

About 6-acetyl-8-cyclopentyl-2-[[5-[[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methyl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one

6-acetyl-8-cyclopentyl-2-[[5-[[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methyl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 118699804) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is 6-acetyl-8-cyclopentyl-2-[[5-[[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methyl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-acetyl-8-cyclopentyl-2-[[5-[[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methyl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 118699804
• Molecular Formula: C29H37N7O3
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.30
• IUPAC Name: 6-acetyl-8-cyclopentyl-2-[[5-[[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methyl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(CN4CC(O)([C@@H]5CCCCN5)C4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C29H37N7O3/c1-18-22-14-32-28(34-26(22)36(21-7-3-4-8-21)27(38)25(18)19(2)37)33-24-11-10-20(13-31-24)15-35-16-29(39,17-35)23-9-5-6-12-30-23/h10-11,13-14,21,23,30,39H,3-9,12,15-17H2,1-2H3,(H,31,32,33,34)/t23-/m0/s1
• InChIKey: ZNWICMWBHAECLW-QHCPKHFHSA-N
• XLogP: 3.25
• TPSA: 125.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-8-cyclopentyl-2-[[5-[[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methyl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-acetyl-8-cyclopentyl-2-[[5-[[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methyl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 118699804) is 6-acetyl-8-cyclopentyl-2-[[5-[[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methyl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-acetyl-8-cyclopentyl-2-[[5-[[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methyl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-acetyl-8-cyclopentyl-2-[[5-[[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methyl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one is CC(=O)c1c(C)c2cnc(Nc3ccc(CN4CC(O)([C@@H]5CCCCN5)C4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 6-acetyl-8-cyclopentyl-2-[[5-[[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methyl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is ZNWICMWBHAECLW-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-18-22-14-32-28(34-26(22)36(21-7-3-4-8-21)27(38)25(18)19(2)37)33-24-11-10-20(13-31-24)15-35-16-29(39,17-35)23-9-5-6-12-30-23/h10-11,13-14,21,23,30,39H,3-9,12,15-17H2,1-2H3,(H,31,32,33,34)/t23-/m0/s1.

What are the key properties of 6-acetyl-8-cyclopentyl-2-[[5-[[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methyl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

6-acetyl-8-cyclopentyl-2-[[5-[[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methyl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 531.66 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-8-cyclopentyl-2-[[5-[[3-hydroxy-3-[(2S)-piperidin-2-yl]azetidin-1-yl]methyl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 118699804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).