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

C31H35N7O — CID 155688921

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

N-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide (PubChem CID 155688921) has the molecular formula C31H35N7O and a molecular weight of 521.67 g/mol. Its IUPAC name is N-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
• PubChem CID: 155688921
• Molecular Formula: C31H35N7O
• Molecular Weight: 521.67 g/mol
• Exact Mass: 521.29
• IUPAC Name: N-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide
• SMILES: Cc1ncc(C(=O)Nc2ccc(C3CCN(CC(C)(C)C)C3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C31H35N7O/c1-21-28(37-30-33-14-11-27(36-30)23-6-5-13-32-17-23)16-25(18-34-21)29(39)35-26-9-7-22(8-10-26)24-12-15-38(19-24)20-31(2,3)4/h5-11,13-14,16-18,24H,12,15,19-20H2,1-4H3,(H,35,39)(H,33,36,37)
• InChIKey: CPRWRYJDWMNNLA-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 95.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.67
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide (CID 155688921) is N-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide is Cc1ncc(C(=O)Nc2ccc(C3CCN(CC(C)(C)C)C3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

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

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

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

N-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide has a molecular weight of 521.67 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]phenyl]-6-methyl-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 155688921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).