3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

C35H34F3N7O — CID 166898901

About 3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide

3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 166898901) has the molecular formula C35H34F3N7O and a molecular weight of 625.70 g/mol. Its IUPAC name is 3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 166898901
• Molecular Formula: C35H34F3N7O
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.28
• IUPAC Name: 3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
• SMILES: Cc1ccc(Nc2ncc3cc(-c4cccc(C(=O)Nc5ccc(CN6CCN(C)CC6)c(C(F)(F)F)c5)c4)cc(C)c3n2)cn1
• InChI: InChI=1S/C35H34F3N7O/c1-22-15-27(17-28-19-40-34(43-32(22)28)42-30-9-7-23(2)39-20-30)24-5-4-6-25(16-24)33(46)41-29-10-8-26(31(18-29)35(36,37)38)21-45-13-11-44(3)12-14-45/h4-10,15-20H,11-14,21H2,1-3H3,(H,41,46)(H,40,42,43)
• InChIKey: NSICKZLGSCECIW-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide (CID 166898901) is 3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(Nc2ncc3cc(-c4cccc(C(=O)Nc5ccc(CN6CCN(C)CC6)c(C(F)(F)F)c5)c4)cc(C)c3n2)cn1.

What is the InChIKey of 3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

The InChIKey is NSICKZLGSCECIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N7O/c1-22-15-27(17-28-19-40-34(43-32(22)28)42-30-9-7-23(2)39-20-30)24-5-4-6-25(16-24)33(46)41-29-10-8-26(31(18-29)35(36,37)38)21-45-13-11-44(3)12-14-45/h4-10,15-20H,11-14,21H2,1-3H3,(H,41,46)(H,40,42,43).

What are the key properties of 3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide?

3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 625.70 g/mol, XLogP of 7.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 166898901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).