4-methyl-N-[3-(2-methylanilino)propyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C27H28N6O — CID 67214275

About 4-methyl-N-[3-(2-methylanilino)propyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

4-methyl-N-[3-(2-methylanilino)propyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 67214275) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-methyl-N-[3-(2-methylanilino)propyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-(2-methylanilino)propyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• PubChem CID: 67214275
• Molecular Formula: C27H28N6O
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.23
• IUPAC Name: 4-methyl-N-[3-(2-methylanilino)propyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
• SMILES: Cc1ccccc1NCCCNC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
• InChI: InChI=1S/C27H28N6O/c1-19-7-3-4-9-23(19)29-14-6-15-30-26(34)21-11-10-20(2)25(17-21)33-27-31-16-12-24(32-27)22-8-5-13-28-18-22/h3-5,7-13,16-18,29H,6,14-15H2,1-2H3,(H,30,34)(H,31,32,33)
• InChIKey: XUPABMWMGGEZMJ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-methyl-N-[3-(2-methylanilino)propyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 67214275) is 4-methyl-N-[3-(2-methylanilino)propyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

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

The canonical SMILES for 4-methyl-N-[3-(2-methylanilino)propyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is Cc1ccccc1NCCCNC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1.

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

The InChIKey is XUPABMWMGGEZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-19-7-3-4-9-23(19)29-14-6-15-30-26(34)21-11-10-20(2)25(17-21)33-27-31-16-12-24(32-27)22-8-5-13-28-18-22/h3-5,7-13,16-18,29H,6,14-15H2,1-2H3,(H,30,34)(H,31,32,33).

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

4-methyl-N-[3-(2-methylanilino)propyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 452.56 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-(2-methylanilino)propyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 67214275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).