N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

C35H35N7O3 — CID 90185984

About N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide

N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (PubChem CID 90185984) has the molecular formula C35H35N7O3 and a molecular weight of 601.71 g/mol. Its IUPAC name is N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• PubChem CID: 90185984
• Molecular Formula: C35H35N7O3
• Molecular Weight: 601.71 g/mol
• Exact Mass: 601.28
• IUPAC Name: N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
• InChI: InChI=1S/C35H35N7O3/c1-5-31(43)37-25-12-9-13-27(20-25)42-33-28(23(2)32(34(42)44)24-10-7-6-8-11-24)22-36-35(39-33)38-29-15-14-26(21-30(29)45-4)41-18-16-40(3)17-19-41/h5-15,20-22H,1,16-19H2,2-4H3,(H,37,43)(H,36,38,39)
• InChIKey: NYVLCULBBGEPQX-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.71
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
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 N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide (CID 90185984) is N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3)c(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1.

What is the InChIKey of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

The InChIKey is NYVLCULBBGEPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O3/c1-5-31(43)37-25-12-9-13-27(20-25)42-33-28(23(2)32(34(42)44)24-10-7-6-8-11-24)22-36-35(39-33)38-29-15-14-26(21-30(29)45-4)41-18-16-40(3)17-19-41/h5-15,20-22H,1,16-19H2,2-4H3,(H,37,43)(H,36,38,39).

What are the key properties of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide?

N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide has a molecular weight of 601.71 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-6-phenylpyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 90185984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).