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

C28H29N7O — CID 11202429

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

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(1-methylpyrrolidin-3-yl)amino]benzamide (PubChem CID 11202429) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(1-methylpyrrolidin-3-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(1-methylpyrrolidin-3-yl)amino]benzamide
• PubChem CID: 11202429
• Molecular Formula: C28H29N7O
• Molecular Weight: 479.59 g/mol
• Exact Mass: 479.24
• IUPAC Name: N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(1-methylpyrrolidin-3-yl)amino]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(NC3CCN(C)C3)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C28H29N7O/c1-19-5-8-23(16-26(19)34-28-30-14-11-25(33-28)21-4-3-13-29-17-21)32-27(36)20-6-9-22(10-7-20)31-24-12-15-35(2)18-24/h3-11,13-14,16-17,24,31H,12,15,18H2,1-2H3,(H,32,36)(H,30,33,34)
• InChIKey: WOQQJJSSPMRIID-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.59
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(1-methylpyrrolidin-3-yl)amino]benzamide (CID 11202429) is N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(1-methylpyrrolidin-3-yl)amino]benzamide.

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

The canonical SMILES for N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(1-methylpyrrolidin-3-yl)amino]benzamide is Cc1ccc(NC(=O)c2ccc(NC3CCN(C)C3)cc2)cc1Nc1nccc(-c2cccnc2)n1.

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

The InChIKey is WOQQJJSSPMRIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O/c1-19-5-8-23(16-26(19)34-28-30-14-11-25(33-28)21-4-3-13-29-17-21)32-27(36)20-6-9-22(10-7-20)31-24-12-15-35(2)18-24/h3-11,13-14,16-17,24,31H,12,15,18H2,1-2H3,(H,32,36)(H,30,33,34).

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

N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(1-methylpyrrolidin-3-yl)amino]benzamide has a molecular weight of 479.59 g/mol, XLogP of 4.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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-methylpyrrolidin-3-yl)amino]benzamide is sourced from PubChem (CID 11202429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).