5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide

C28H29F3N6O3 — CID 155551487

About 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide

5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide (PubChem CID 155551487) has the molecular formula C28H29F3N6O3 and a molecular weight of 554.57 g/mol. Its IUPAC name is 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide
• PubChem CID: 155551487
• Molecular Formula: C28H29F3N6O3
• Molecular Weight: 554.57 g/mol
• Exact Mass: 554.23
• IUPAC Name: 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N(C)CCO)nc1
• InChI: InChI=1S/C28H29F3N6O3/c1-15(18-9-19(28(29,30)31)11-20(32)10-18)34-26-22-12-21(25(40-4)13-24(22)35-16(2)36-26)17-5-6-23(33-14-17)27(39)37(3)7-8-38/h5-6,9-15,38H,7-8,32H2,1-4H3,(H,34,35,36)/t15-/m1/s1
• InChIKey: LJLQUGFLWVNZPQ-OAHLLOKOSA-N
• XLogP: 4.85
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.57
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide?

The IUPAC name of 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide (CID 155551487) is 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide.

What is the SMILES notation for 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide?

The canonical SMILES for 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1-c1ccc(C(=O)N(C)CCO)nc1.

What is the InChIKey of 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide?

The InChIKey is LJLQUGFLWVNZPQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C28H29F3N6O3/c1-15(18-9-19(28(29,30)31)11-20(32)10-18)34-26-22-12-21(25(40-4)13-24(22)35-16(2)36-26)17-5-6-23(33-14-17)27(39)37(3)7-8-38/h5-6,9-15,38H,7-8,32H2,1-4H3,(H,34,35,36)/t15-/m1/s1.

What are the key properties of 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide?

5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide has a molecular weight of 554.57 g/mol, XLogP of 4.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N-(2-hydroxyethyl)-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 155551487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).