2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide

C35H40F3N7O2 — CID 11365763

About 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide

2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide (PubChem CID 11365763) has the molecular formula C35H40F3N7O2 and a molecular weight of 647.75 g/mol. Its IUPAC name is 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide
• PubChem CID: 11365763
• Molecular Formula: C35H40F3N7O2
• Molecular Weight: 647.75 g/mol
• Exact Mass: 647.32
• IUPAC Name: 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide
• SMILES: Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(CCCN(C)C)CC3)cc2)nc1Oc1ccccc1C(F)(F)F
• InChI: InChI=1S/C35H40F3N7O2/c1-24-9-7-10-25(2)31(24)41-32(46)28-23-39-34(42-33(28)47-30-12-6-5-11-29(30)35(36,37)38)40-26-13-15-27(16-14-26)45-21-19-44(20-22-45)18-8-17-43(3)4/h5-7,9-16,23H,8,17-22H2,1-4H3,(H,41,46)(H,39,40,42)
• InChIKey: RBRNNYVCIOEPAL-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.75
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide?

The IUPAC name of 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide (CID 11365763) is 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide is Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(CCCN(C)C)CC3)cc2)nc1Oc1ccccc1C(F)(F)F.

What is the InChIKey of 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide?

The InChIKey is RBRNNYVCIOEPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F3N7O2/c1-24-9-7-10-25(2)31(24)41-32(46)28-23-39-34(42-33(28)47-30-12-6-5-11-29(30)35(36,37)38)40-26-13-15-27(16-14-26)45-21-19-44(20-22-45)18-8-17-43(3)4/h5-7,9-16,23H,8,17-22H2,1-4H3,(H,41,46)(H,39,40,42).

What are the key properties of 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide?

2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide has a molecular weight of 647.75 g/mol, XLogP of 6.97, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-(dimethylamino)propyl]piperazin-1-yl]anilino]-N-(2,6-dimethylphenyl)-4-[2-(trifluoromethyl)phenoxy]pyrimidine-5-carboxamide is sourced from PubChem (CID 11365763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).