N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide

C32H39N11O — CID 15949620

About N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide

N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 15949620) has the molecular formula C32H39N11O and a molecular weight of 593.74 g/mol. Its IUPAC name is N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide
• PubChem CID: 15949620
• Molecular Formula: C32H39N11O
• Molecular Weight: 593.74 g/mol
• Exact Mass: 593.33
• IUPAC Name: N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2cc(CN3CCN(C)CC3)n(C(C)(C)C)n2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
• InChI: InChI=1S/C32H39N11O/c1-21-10-11-22(36-30(44)26-17-23(43(39-26)32(2,3)4)19-41-14-12-40(5)13-15-41)16-25(21)38-31-37-24-8-6-7-9-27(24)42(31)29-18-28(33)34-20-35-29/h6-11,16-18,20H,12-15,19H2,1-5H3,(H,36,44)(H,37,38)(H2,33,34,35)
• InChIKey: PPCDZYRDXIKRDW-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 135.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.74
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide (CID 15949620) is N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide is Cc1ccc(NC(=O)c2cc(CN3CCN(C)CC3)n(C(C)(C)C)n2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1.

What is the InChIKey of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide?

The InChIKey is PPCDZYRDXIKRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N11O/c1-21-10-11-22(36-30(44)26-17-23(43(39-26)32(2,3)4)19-41-14-12-40(5)13-15-41)16-25(21)38-31-37-24-8-6-7-9-27(24)42(31)29-18-28(33)34-20-35-29/h6-11,16-18,20H,12-15,19H2,1-5H3,(H,36,44)(H,37,38)(H2,33,34,35).

What are the key properties of N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide?

N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 593.74 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-1-tert-butyl-5-[(4-methylpiperazin-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 15949620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).