N-[4-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide

C34H42N8O3 — CID 72712708

About N-[4-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide

N-[4-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide (PubChem CID 72712708) has the molecular formula C34H42N8O3 and a molecular weight of 610.76 g/mol. Its IUPAC name is N-[4-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
• PubChem CID: 72712708
• Molecular Formula: C34H42N8O3
• Molecular Weight: 610.76 g/mol
• Exact Mass: 610.34
• IUPAC Name: N-[4-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCC(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1
• InChI: InChI=1S/C34H42N8O3/c1-4-31(43)36-26-10-12-27(13-11-26)42-32-25(23-41(34(42)44)22-24-8-6-5-7-9-24)21-35-33(38-32)37-29-15-14-28(20-30(29)45-3)40-18-16-39(2)17-19-40/h4-9,14-15,20-21,26-27H,1,10-13,16-19,22-23H2,2-3H3,(H,36,43)(H,35,37,38)
• InChIKey: CYZFATWGGZSCIQ-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.76
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[4-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide (CID 72712708) is N-[4-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[4-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[4-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCC(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)CC1.

What is the InChIKey of N-[4-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?

The InChIKey is CYZFATWGGZSCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O3/c1-4-31(43)36-26-10-12-27(13-11-26)42-32-25(23-41(34(42)44)22-24-8-6-5-7-9-24)21-35-33(38-32)37-29-15-14-28(20-30(29)45-3)40-18-16-39(2)17-19-40/h4-9,14-15,20-21,26-27H,1,10-13,16-19,22-23H2,2-3H3,(H,36,43)(H,35,37,38).

What are the key properties of N-[4-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide?

N-[4-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide has a molecular weight of 610.76 g/mol, XLogP of 4.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 72712708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).