2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C33H34N6O — CID 18375026

About 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 18375026) has the molecular formula C33H34N6O and a molecular weight of 530.68 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 18375026
• Molecular Formula: C33H34N6O
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.28
• IUPAC Name: 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5ccccc5CCc5ccccc5)c4n3)cc2)CC1
• InChI: InChI=1S/C33H34N6O/c1-37-19-21-38(22-20-37)30-16-14-29(15-17-30)35-33-34-23-27-13-18-31(40)39(32(27)36-33)24-28-10-6-5-9-26(28)12-11-25-7-3-2-4-8-25/h2-10,13-18,23H,11-12,19-22,24H2,1H3,(H,34,35,36)
• InChIKey: LKUFPBKZNLQRAC-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 18375026) is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5ccccc5CCc5ccccc5)c4n3)cc2)CC1.

What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is LKUFPBKZNLQRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O/c1-37-19-21-38(22-20-37)30-16-14-29(15-17-30)35-33-34-23-27-13-18-31(40)39(32(27)36-33)24-28-10-6-5-9-26(28)12-11-25-7-3-2-4-8-25/h2-10,13-18,23H,11-12,19-22,24H2,1H3,(H,34,35,36).

What are the key properties of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?

2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 530.68 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2-phenylethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 18375026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).