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

C37H36N8O3 — CID 57341491

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

N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-naphthalen-2-yl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (PubChem CID 57341491) has the molecular formula C37H36N8O3 and a molecular weight of 640.75 g/mol. Its IUPAC name is N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-naphthalen-2-yl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-naphthalen-2-yl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• PubChem CID: 57341491
• Molecular Formula: C37H36N8O3
• Molecular Weight: 640.75 g/mol
• Exact Mass: 640.29
• IUPAC Name: N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-naphthalen-2-yl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc4ccccc4c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
• InChI: InChI=1S/C37H36N8O3/c1-4-34(46)39-28-10-7-11-31(21-28)45-35-27(24-44(37(45)47)30-13-12-25-8-5-6-9-26(25)20-30)23-38-36(41-35)40-32-15-14-29(22-33(32)48-3)43-18-16-42(2)17-19-43/h4-15,20-23H,1,16-19,24H2,2-3H3,(H,39,46)(H,38,40,41)
• InChIKey: CAAQIXNRUIJYOQ-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.75
LogP ≤ 5	6.54
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-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-naphthalen-2-yl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-naphthalen-2-yl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide (CID 57341491) is N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-naphthalen-2-yl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-naphthalen-2-yl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N2C(=O)N(c3ccc4ccccc4c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1.

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

The InChIKey is CAAQIXNRUIJYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N8O3/c1-4-34(46)39-28-10-7-11-31(21-28)45-35-27(24-44(37(45)47)30-13-12-25-8-5-6-9-26(25)20-30)23-38-36(41-35)40-32-15-14-29(22-33(32)48-3)43-18-16-42(2)17-19-43/h4-15,20-23H,1,16-19,24H2,2-3H3,(H,39,46)(H,38,40,41).

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

N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-naphthalen-2-yl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide has a molecular weight of 640.75 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-naphthalen-2-yl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 57341491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).