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

C33H38N6O — CID 155689155

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

4-[1-(2,2-dimethylpropyl)piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 155689155) has the molecular formula C33H38N6O and a molecular weight of 534.71 g/mol. Its IUPAC name is 4-[1-(2,2-dimethylpropyl)piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[1-(2,2-dimethylpropyl)piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 155689155
• Molecular Formula: C33H38N6O
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.31
• IUPAC Name: 4-[1-(2,2-dimethylpropyl)piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(C3CCCN(CC(C)(C)C)C3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C33H38N6O/c1-23-9-14-28(19-30(23)38-32-35-17-15-29(37-32)26-7-5-16-34-20-26)36-31(40)25-12-10-24(11-13-25)27-8-6-18-39(21-27)22-33(2,3)4/h5,7,9-17,19-20,27H,6,8,18,21-22H2,1-4H3,(H,36,40)(H,35,37,38)
• InChIKey: XKFKLCVRPAMNOZ-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[1-(2,2-dimethylpropyl)piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 155689155) is 4-[1-(2,2-dimethylpropyl)piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

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

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

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

The InChIKey is XKFKLCVRPAMNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O/c1-23-9-14-28(19-30(23)38-32-35-17-15-29(37-32)26-7-5-16-34-20-26)36-31(40)25-12-10-24(11-13-25)27-8-6-18-39(21-27)22-33(2,3)4/h5,7,9-17,19-20,27H,6,8,18,21-22H2,1-4H3,(H,36,40)(H,35,37,38).

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

4-[1-(2,2-dimethylpropyl)piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 534.71 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2,2-dimethylpropyl)piperidin-3-yl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 155689155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).