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

C29H30N6O — CID 162645174

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

4-(1-methylpiperidin-3-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 162645174) has the molecular formula C29H30N6O and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-(1-methylpiperidin-3-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-(1-methylpiperidin-3-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 162645174
• Molecular Formula: C29H30N6O
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.25
• IUPAC Name: 4-(1-methylpiperidin-3-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(C3CCCN(C)C3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C29H30N6O/c1-20-7-12-25(17-27(20)34-29-31-15-13-26(33-29)23-5-3-14-30-18-23)32-28(36)22-10-8-21(9-11-22)24-6-4-16-35(2)19-24/h3,5,7-15,17-18,24H,4,6,16,19H2,1-2H3,(H,32,36)(H,31,33,34)
• InChIKey: HSBJROGGFIAEQR-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpiperidin-3-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?

The IUPAC name of 4-(1-methylpiperidin-3-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 162645174) is 4-(1-methylpiperidin-3-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

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

The canonical SMILES for 4-(1-methylpiperidin-3-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(C3CCCN(C)C3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

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

The InChIKey is HSBJROGGFIAEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O/c1-20-7-12-25(17-27(20)34-29-31-15-13-26(33-29)23-5-3-14-30-18-23)32-28(36)22-10-8-21(9-11-22)24-6-4-16-35(2)19-24/h3,5,7-15,17-18,24H,4,6,16,19H2,1-2H3,(H,32,36)(H,31,33,34).

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

4-(1-methylpiperidin-3-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 478.60 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-methylpiperidin-3-yl)-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 162645174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).