5-[2-[5-[[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide

C30H34N6O2 — CID 71174511

About 5-[2-[5-[[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide

5-[2-[5-[[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide (PubChem CID 71174511) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 5-[2-[5-[[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[5-[[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 71174511
• Molecular Formula: C30H34N6O2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.27
• IUPAC Name: 5-[2-[5-[[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C3CC3)c2)cc1C#Cc1cnc(C(N)=O)n1C
• InChI: InChI=1S/C30H34N6O2/c1-20-4-10-25(16-22(20)9-11-26-18-32-29(28(31)37)35(26)3)33-30(38)23-7-8-24(27(17-23)21-5-6-21)19-36-14-12-34(2)13-15-36/h4,7-8,10,16-18,21H,5-6,12-15,19H2,1-3H3,(H2,31,37)(H,33,38)
• InChIKey: PIMYDYUPEBDHEJ-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 96.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide?

The IUPAC name of 5-[2-[5-[[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide (CID 71174511) is 5-[2-[5-[[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for 5-[2-[5-[[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for 5-[2-[5-[[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C3CC3)c2)cc1C#Cc1cnc(C(N)=O)n1C.

What is the InChIKey of 5-[2-[5-[[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide?

The InChIKey is PIMYDYUPEBDHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-20-4-10-25(16-22(20)9-11-26-18-32-29(28(31)37)35(26)3)33-30(38)23-7-8-24(27(17-23)21-5-6-21)19-36-14-12-34(2)13-15-36/h4,7-8,10,16-18,21H,5-6,12-15,19H2,1-3H3,(H2,31,37)(H,33,38).

What are the key properties of 5-[2-[5-[[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide?

5-[2-[5-[[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide has a molecular weight of 510.64 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-methylphenyl]ethynyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 71174511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).