2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-oxo-5-(1-prop-2-enoylpyrrolidin-3-yl)phosphanyl-1H-pyrazine-3-carboxamide

C29H41N8O4P — CID 163455379

About 2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-oxo-5-(1-prop-2-enoylpyrrolidin-3-yl)phosphanyl-1H-pyrazine-3-carboxamide

2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-oxo-5-(1-prop-2-enoylpyrrolidin-3-yl)phosphanyl-1H-pyrazine-3-carboxamide (PubChem CID 163455379) has the molecular formula C29H41N8O4P and a molecular weight of 596.67 g/mol. Its IUPAC name is 2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-oxo-5-(1-prop-2-enoylpyrrolidin-3-yl)phosphanyl-1H-pyrazine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-oxo-5-(1-prop-2-enoylpyrrolidin-3-yl)phosphanyl-1H-pyrazine-3-carboxamide
• PubChem CID: 163455379
• Molecular Formula: C29H41N8O4P
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.30
• IUPAC Name: 2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-oxo-5-(1-prop-2-enoylpyrrolidin-3-yl)phosphanyl-1H-pyrazine-3-carboxamide
• SMILES: C=CC(=O)N1CCC(Pc2nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)[nH]c2=O)C1
• InChI: InChI=1S/C29H41N8O4P/c1-4-24(38)37-12-9-21(18-37)42-29-28(40)33-27(25(32-29)26(30)39)31-19-5-6-22(23(17-19)41-3)36-10-7-20(8-11-36)35-15-13-34(2)14-16-35/h4-6,17,20-21,42H,1,7-16,18H2,2-3H3,(H2,30,39)(H2,31,33,40)
• InChIKey: BKAAVIMHIGMCLD-UHFFFAOYSA-N
• XLogP: 0.93
• TPSA: 140.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-oxo-5-(1-prop-2-enoylpyrrolidin-3-yl)phosphanyl-1H-pyrazine-3-carboxamide?

The IUPAC name of 2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-oxo-5-(1-prop-2-enoylpyrrolidin-3-yl)phosphanyl-1H-pyrazine-3-carboxamide (CID 163455379) is 2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-oxo-5-(1-prop-2-enoylpyrrolidin-3-yl)phosphanyl-1H-pyrazine-3-carboxamide.

What is the SMILES notation for 2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-oxo-5-(1-prop-2-enoylpyrrolidin-3-yl)phosphanyl-1H-pyrazine-3-carboxamide?

The canonical SMILES for 2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-oxo-5-(1-prop-2-enoylpyrrolidin-3-yl)phosphanyl-1H-pyrazine-3-carboxamide is C=CC(=O)N1CCC(Pc2nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)[nH]c2=O)C1.

What is the InChIKey of 2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-oxo-5-(1-prop-2-enoylpyrrolidin-3-yl)phosphanyl-1H-pyrazine-3-carboxamide?

The InChIKey is BKAAVIMHIGMCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N8O4P/c1-4-24(38)37-12-9-21(18-37)42-29-28(40)33-27(25(32-29)26(30)39)31-19-5-6-22(23(17-19)41-3)36-10-7-20(8-11-36)35-15-13-34(2)14-16-35/h4-6,17,20-21,42H,1,7-16,18H2,2-3H3,(H2,30,39)(H2,31,33,40).

What are the key properties of 2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-oxo-5-(1-prop-2-enoylpyrrolidin-3-yl)phosphanyl-1H-pyrazine-3-carboxamide?

2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-oxo-5-(1-prop-2-enoylpyrrolidin-3-yl)phosphanyl-1H-pyrazine-3-carboxamide has a molecular weight of 596.67 g/mol, XLogP of 0.93, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-oxo-5-(1-prop-2-enoylpyrrolidin-3-yl)phosphanyl-1H-pyrazine-3-carboxamide is sourced from PubChem (CID 163455379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).