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

C34H35FN8O3 — CID 71478951

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

N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-4-fluorophenyl]prop-2-enamide (PubChem CID 71478951) has the molecular formula C34H35FN8O3 and a molecular weight of 622.71 g/mol. Its IUPAC name is N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-4-fluorophenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-4-fluorophenyl]prop-2-enamide
• PubChem CID: 71478951
• Molecular Formula: C34H35FN8O3
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.28
• IUPAC Name: N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-4-fluorophenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(F)c(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
• InChI: InChI=1S/C34H35FN8O3/c1-4-31(44)37-25-10-12-27(35)29(18-25)43-32-24(22-42(34(43)45)21-23-8-6-5-7-9-23)20-36-33(39-32)38-28-13-11-26(19-30(28)46-3)41-16-14-40(2)15-17-41/h4-13,18-20H,1,14-17,21-22H2,2-3H3,(H,37,44)(H,36,38,39)
• InChIKey: YPRBYSWZUMSEMC-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	5.52
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-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-4-fluorophenyl]prop-2-enamide?

The IUPAC name of N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-4-fluorophenyl]prop-2-enamide (CID 71478951) is N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-4-fluorophenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-4-fluorophenyl]prop-2-enamide is C=CC(=O)Nc1ccc(F)c(N2C(=O)N(Cc3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1.

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

The InChIKey is YPRBYSWZUMSEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN8O3/c1-4-31(44)37-25-10-12-27(35)29(18-25)43-32-24(22-42(34(43)45)21-23-8-6-5-7-9-23)20-36-33(39-32)38-28-13-11-26(19-30(28)46-3)41-16-14-40(2)15-17-41/h4-13,18-20H,1,14-17,21-22H2,2-3H3,(H,37,44)(H,36,38,39).

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

N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-4-fluorophenyl]prop-2-enamide has a molecular weight of 622.71 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-benzyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]-4-fluorophenyl]prop-2-enamide is sourced from PubChem (CID 71478951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).