6-methyl-N-[3-methyl-5-(1-propylpiperidin-3-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide

C31H35N7O — CID 155689043

About 6-methyl-N-[3-methyl-5-(1-propylpiperidin-3-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide

6-methyl-N-[3-methyl-5-(1-propylpiperidin-3-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide (PubChem CID 155689043) has the molecular formula C31H35N7O and a molecular weight of 521.67 g/mol. Its IUPAC name is 6-methyl-N-[3-methyl-5-(1-propylpiperidin-3-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-methyl-N-[3-methyl-5-(1-propylpiperidin-3-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
• PubChem CID: 155689043
• Molecular Formula: C31H35N7O
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.29
• IUPAC Name: 6-methyl-N-[3-methyl-5-(1-propylpiperidin-3-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
• SMILES: CCCN1CCCC(c2cc(C)cc(NC(=O)c3cnc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)C1
• InChI: InChI=1S/C31H35N7O/c1-4-12-38-13-6-8-24(20-38)25-14-21(2)15-27(16-25)35-30(39)26-17-29(22(3)34-19-26)37-31-33-11-9-28(36-31)23-7-5-10-32-18-23/h5,7,9-11,14-19,24H,4,6,8,12-13,20H2,1-3H3,(H,35,39)(H,33,36,37)
• InChIKey: KTZDNDVDZNCGLU-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 95.93 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	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[3-methyl-5-(1-propylpiperidin-3-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide?

The IUPAC name of 6-methyl-N-[3-methyl-5-(1-propylpiperidin-3-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide (CID 155689043) is 6-methyl-N-[3-methyl-5-(1-propylpiperidin-3-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide.

What is the SMILES notation for 6-methyl-N-[3-methyl-5-(1-propylpiperidin-3-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide?

The canonical SMILES for 6-methyl-N-[3-methyl-5-(1-propylpiperidin-3-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide is CCCN1CCCC(c2cc(C)cc(NC(=O)c3cnc(C)c(Nc4nccc(-c5cccnc5)n4)c3)c2)C1.

What is the InChIKey of 6-methyl-N-[3-methyl-5-(1-propylpiperidin-3-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide?

The InChIKey is KTZDNDVDZNCGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O/c1-4-12-38-13-6-8-24(20-38)25-14-21(2)15-27(16-25)35-30(39)26-17-29(22(3)34-19-26)37-31-33-11-9-28(36-31)23-7-5-10-32-18-23/h5,7,9-11,14-19,24H,4,6,8,12-13,20H2,1-3H3,(H,35,39)(H,33,36,37).

What are the key properties of 6-methyl-N-[3-methyl-5-(1-propylpiperidin-3-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide?

6-methyl-N-[3-methyl-5-(1-propylpiperidin-3-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide has a molecular weight of 521.67 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-[3-methyl-5-(1-propylpiperidin-3-yl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 155689043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).