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

C28H29F2N7O — CID 11203143

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

4-[[2-(dimethylamino)ethylamino]-difluoromethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 11203143) has the molecular formula C28H29F2N7O and a molecular weight of 517.58 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)ethylamino]-difluoromethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[2-(dimethylamino)ethylamino]-difluoromethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• PubChem CID: 11203143
• Molecular Formula: C28H29F2N7O
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.24
• IUPAC Name: 4-[[2-(dimethylamino)ethylamino]-difluoromethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(C(F)(F)NCCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C28H29F2N7O/c1-19-6-11-23(17-25(19)36-27-32-14-12-24(35-27)21-5-4-13-31-18-21)34-26(38)20-7-9-22(10-8-20)28(29,30)33-15-16-37(2)3/h4-14,17-18,33H,15-16H2,1-3H3,(H,34,38)(H,32,35,36)
• InChIKey: VMRPOQQDDWYVOQ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[[2-(dimethylamino)ethylamino]-difluoromethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 11203143) is 4-[[2-(dimethylamino)ethylamino]-difluoromethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

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

The canonical SMILES for 4-[[2-(dimethylamino)ethylamino]-difluoromethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(C(F)(F)NCCN(C)C)cc2)cc1Nc1nccc(-c2cccnc2)n1.

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

The InChIKey is VMRPOQQDDWYVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7O/c1-19-6-11-23(17-25(19)36-27-32-14-12-24(35-27)21-5-4-13-31-18-21)34-26(38)20-7-9-22(10-8-20)28(29,30)33-15-16-37(2)3/h4-14,17-18,33H,15-16H2,1-3H3,(H,34,38)(H,32,35,36).

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

4-[[2-(dimethylamino)ethylamino]-difluoromethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 517.58 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(dimethylamino)ethylamino]-difluoromethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 11203143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).