4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide

C33H34N8O — CID 135331304

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (PubChem CID 135331304) has the molecular formula C33H34N8O and a molecular weight of 558.69 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
• PubChem CID: 135331304
• Molecular Formula: C33H34N8O
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.29
• IUPAC Name: 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
• SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C)CC3)c2)cn1
• InChI: InChI=1S/C33H34N8O/c1-23-9-10-26(17-31(23)38-33-34-12-11-30(37-33)25-7-5-4-6-8-25)32(42)36-27-18-28(40-15-13-39(3)14-16-40)20-29(19-27)41-21-24(2)35-22-41/h4-12,17-22H,13-16H2,1-3H3,(H,36,42)(H,34,37,38)
• InChIKey: AVCCKFHOOJRTCR-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?

The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (CID 135331304) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.

What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?

The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C)CC3)c2)cn1.

What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?

The InChIKey is AVCCKFHOOJRTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O/c1-23-9-10-26(17-31(23)38-33-34-12-11-30(37-33)25-7-5-4-6-8-25)32(42)36-27-18-28(40-15-13-39(3)14-16-40)20-29(19-27)41-21-24(2)35-22-41/h4-12,17-22H,13-16H2,1-3H3,(H,36,42)(H,34,37,38).

What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide has a molecular weight of 558.69 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 135331304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).