6-acetyl-8-cyclopentyl-2-[[5-[4-[(E)-3-cyclopropylprop-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one

C30H35N7O3 — CID 171358775

About 6-acetyl-8-cyclopentyl-2-[[5-[4-[(E)-3-cyclopropylprop-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one

6-acetyl-8-cyclopentyl-2-[[5-[4-[(E)-3-cyclopropylprop-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 171358775) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is 6-acetyl-8-cyclopentyl-2-[[5-[4-[(E)-3-cyclopropylprop-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-acetyl-8-cyclopentyl-2-[[5-[4-[(E)-3-cyclopropylprop-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 171358775
• Molecular Formula: C30H35N7O3
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.28
• IUPAC Name: 6-acetyl-8-cyclopentyl-2-[[5-[4-[(E)-3-cyclopropylprop-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)/C=C/C5CC5)CC4)cn3)nc2n(C2CCCC2)c1=O
• InChI: InChI=1S/C30H35N7O3/c1-19-24-18-32-30(34-28(24)37(22-5-3-4-6-22)29(40)27(19)20(2)38)33-25-11-10-23(17-31-25)35-13-15-36(16-14-35)26(39)12-9-21-7-8-21/h9-12,17-18,21-22H,3-8,13-16H2,1-2H3,(H,31,32,33,34)/b12-9+
• InChIKey: NATHWDMUXMZBII-FMIVXFBMSA-N
• XLogP: 4.17
• TPSA: 113.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-8-cyclopentyl-2-[[5-[4-[(E)-3-cyclopropylprop-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-acetyl-8-cyclopentyl-2-[[5-[4-[(E)-3-cyclopropylprop-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one (CID 171358775) is 6-acetyl-8-cyclopentyl-2-[[5-[4-[(E)-3-cyclopropylprop-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-acetyl-8-cyclopentyl-2-[[5-[4-[(E)-3-cyclopropylprop-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-acetyl-8-cyclopentyl-2-[[5-[4-[(E)-3-cyclopropylprop-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one is CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(C(=O)/C=C/C5CC5)CC4)cn3)nc2n(C2CCCC2)c1=O.

What is the InChIKey of 6-acetyl-8-cyclopentyl-2-[[5-[4-[(E)-3-cyclopropylprop-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is NATHWDMUXMZBII-FMIVXFBMSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-19-24-18-32-30(34-28(24)37(22-5-3-4-6-22)29(40)27(19)20(2)38)33-25-11-10-23(17-31-25)35-13-15-36(16-14-35)26(39)12-9-21-7-8-21/h9-12,17-18,21-22H,3-8,13-16H2,1-2H3,(H,31,32,33,34)/b12-9+.

What are the key properties of 6-acetyl-8-cyclopentyl-2-[[5-[4-[(E)-3-cyclopropylprop-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one?

6-acetyl-8-cyclopentyl-2-[[5-[4-[(E)-3-cyclopropylprop-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 541.66 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-acetyl-8-cyclopentyl-2-[[5-[4-[(E)-3-cyclopropylprop-2-enoyl]piperazin-1-yl]-2-pyridinyl]amino]-5-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 171358775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).