6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide

C27H26F3N5O2 — CID 155539628

About 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide

6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 155539628) has the molecular formula C27H26F3N5O2 and a molecular weight of 509.53 g/mol. Its IUPAC name is 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 155539628
• Molecular Formula: C27H26F3N5O2
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.20
• IUPAC Name: 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N(C)C)cn1
• InChI: InChI=1S/C27H26F3N5O2/c1-15(17-7-6-8-19(11-17)27(28,29)30)32-25-21-12-20(24(37-5)13-23(21)33-16(2)34-25)22-10-9-18(14-31-22)26(36)35(3)4/h6-15H,1-5H3,(H,32,33,34)/t15-/m1/s1
• InChIKey: ADGNLKNXPVHCEZ-OAHLLOKOSA-N
• XLogP: 5.90
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide (CID 155539628) is 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide is COc1cc2nc(C)nc(N[C@H](C)c3cccc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N(C)C)cn1.

What is the InChIKey of 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is ADGNLKNXPVHCEZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-15(17-7-6-8-19(11-17)27(28,29)30)32-25-21-12-20(24(37-5)13-23(21)33-16(2)34-25)22-10-9-18(14-31-22)26(36)35(3)4/h6-15H,1-5H3,(H,32,33,34)/t15-/m1/s1.

What are the key properties of 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide?

6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 509.53 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-methoxy-2-methyl-4-[[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 155539628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).