4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C31H35N7O — CID 155688874

About 4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 155688874) has the molecular formula C31H35N7O and a molecular weight of 521.67 g/mol. Its IUPAC name is 4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• PubChem CID: 155688874
• Molecular Formula: C31H35N7O
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.29
• IUPAC Name: 4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(N3CCN(CC(C)C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C31H35N7O/c1-22(2)21-37-15-17-38(18-16-37)27-10-8-26(9-11-27)34-30(39)24-7-6-23(3)29(19-24)36-31-33-14-12-28(35-31)25-5-4-13-32-20-25/h4-14,19-20,22H,15-18,21H2,1-3H3,(H,34,39)(H,33,35,36)
• InChIKey: WPKBVPAISQSUFT-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
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 4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The IUPAC name of 4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 155688874) is 4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

What is the SMILES notation for 4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The canonical SMILES for 4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is Cc1ccc(C(=O)Nc2ccc(N3CCN(CC(C)C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

What is the InChIKey of 4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

The InChIKey is WPKBVPAISQSUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O/c1-22(2)21-37-15-17-38(18-16-37)27-10-8-26(9-11-27)34-30(39)24-7-6-23(3)29(19-24)36-31-33-14-12-28(35-31)25-5-4-13-32-20-25/h4-14,19-20,22H,15-18,21H2,1-3H3,(H,34,39)(H,33,35,36).

What are the key properties of 4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?

4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 521.67 g/mol, XLogP of 5.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 155688874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).