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

C31H34N6O — CID 155689014

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

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(1-propylpiperidin-3-yl)benzamide (PubChem CID 155689014) has the molecular formula C31H34N6O and a molecular weight of 506.65 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(1-propylpiperidin-3-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(1-propylpiperidin-3-yl)benzamide
• PubChem CID: 155689014
• Molecular Formula: C31H34N6O
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.28
• IUPAC Name: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(1-propylpiperidin-3-yl)benzamide
• SMILES: CCCN1CCCC(c2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)C1
• InChI: InChI=1S/C31H34N6O/c1-3-17-37-18-5-7-26(21-37)23-9-11-24(12-10-23)30(38)34-27-13-8-22(2)29(19-27)36-31-33-16-14-28(35-31)25-6-4-15-32-20-25/h4,6,8-16,19-20,26H,3,5,7,17-18,21H2,1-2H3,(H,34,38)(H,33,35,36)
• InChIKey: IKFSCZVTXZAKOG-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(1-propylpiperidin-3-yl)benzamide (CID 155689014) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(1-propylpiperidin-3-yl)benzamide.

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

The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(1-propylpiperidin-3-yl)benzamide is CCCN1CCCC(c2ccc(C(=O)Nc3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc2)C1.

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

The InChIKey is IKFSCZVTXZAKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O/c1-3-17-37-18-5-7-26(21-37)23-9-11-24(12-10-23)30(38)34-27-13-8-22(2)29(19-27)36-31-33-16-14-28(35-31)25-6-4-15-32-20-25/h4,6,8-16,19-20,26H,3,5,7,17-18,21H2,1-2H3,(H,34,38)(H,33,35,36).

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

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(1-propylpiperidin-3-yl)benzamide has a molecular weight of 506.65 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(1-propylpiperidin-3-yl)benzamide is sourced from PubChem (CID 155689014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).