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

C27H28N6O — CID 155689093

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

N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 155689093) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• PubChem CID: 155689093
• Molecular Formula: C27H28N6O
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.23
• IUPAC Name: N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C27H28N6O/c1-19-6-9-21(26(34)30-23-10-7-20(8-11-23)13-16-33(2)3)17-25(19)32-27-29-15-12-24(31-27)22-5-4-14-28-18-22/h4-12,14-15,17-18H,13,16H2,1-3H3,(H,30,34)(H,29,31,32)
• InChIKey: JANMTRYMHVBSCJ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 155689093) is N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

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

The canonical SMILES for N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is Cc1ccc(C(=O)Nc2ccc(CCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1.

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

The InChIKey is JANMTRYMHVBSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-19-6-9-21(26(34)30-23-10-7-20(8-11-23)13-16-33(2)3)17-25(19)32-27-29-15-12-24(31-27)22-5-4-14-28-18-22/h4-12,14-15,17-18H,13,16H2,1-3H3,(H,30,34)(H,29,31,32).

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

N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 452.56 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 155689093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).