2-[2-methoxy-3-[methyl-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]amino]phenyl]-N,N-dimethylacetamide

C30H31F3N6O4 — CID 166541310

About 2-[2-methoxy-3-[methyl-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]amino]phenyl]-N,N-dimethylacetamide

2-[2-methoxy-3-[methyl-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]amino]phenyl]-N,N-dimethylacetamide (PubChem CID 166541310) has the molecular formula C30H31F3N6O4 and a molecular weight of 596.61 g/mol. Its IUPAC name is 2-[2-methoxy-3-[methyl-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]amino]phenyl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[2-methoxy-3-[methyl-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]amino]phenyl]-N,N-dimethylacetamide
• PubChem CID: 166541310
• Molecular Formula: C30H31F3N6O4
• Molecular Weight: 596.61 g/mol
• Exact Mass: 596.24
• IUPAC Name: 2-[2-methoxy-3-[methyl-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]amino]phenyl]-N,N-dimethylacetamide
• SMILES: COc1c(CC(=O)N(C)C)cccc1N(C)c1ccc2nc(C)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2c1
• InChI: InChI=1S/C30H31F3N6O4/c1-17(20-12-21(30(31,32)33)15-23(13-20)39(41)42)34-29-24-16-22(10-11-25(24)35-18(2)36-29)38(5)26-9-7-8-19(28(26)43-6)14-27(40)37(3)4/h7-13,15-17H,14H2,1-6H3,(H,34,35,36)/t17-/m1/s1
• InChIKey: LYTQUSUMFHCZLK-QGZVFWFLSA-N
• XLogP: 6.45
• TPSA: 113.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.61
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-3-[methyl-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]amino]phenyl]-N,N-dimethylacetamide?

The IUPAC name of 2-[2-methoxy-3-[methyl-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]amino]phenyl]-N,N-dimethylacetamide (CID 166541310) is 2-[2-methoxy-3-[methyl-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]amino]phenyl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[2-methoxy-3-[methyl-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]amino]phenyl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[2-methoxy-3-[methyl-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]amino]phenyl]-N,N-dimethylacetamide is COc1c(CC(=O)N(C)C)cccc1N(C)c1ccc2nc(C)nc(N[C@H](C)c3cc([N+](=O)[O-])cc(C(F)(F)F)c3)c2c1.

What is the InChIKey of 2-[2-methoxy-3-[methyl-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]amino]phenyl]-N,N-dimethylacetamide?

The InChIKey is LYTQUSUMFHCZLK-QGZVFWFLSA-N. The full InChI is InChI=1S/C30H31F3N6O4/c1-17(20-12-21(30(31,32)33)15-23(13-20)39(41)42)34-29-24-16-22(10-11-25(24)35-18(2)36-29)38(5)26-9-7-8-19(28(26)43-6)14-27(40)37(3)4/h7-13,15-17H,14H2,1-6H3,(H,34,35,36)/t17-/m1/s1.

What are the key properties of 2-[2-methoxy-3-[methyl-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]amino]phenyl]-N,N-dimethylacetamide?

2-[2-methoxy-3-[methyl-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]amino]phenyl]-N,N-dimethylacetamide has a molecular weight of 596.61 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-3-[methyl-[2-methyl-4-[[(1R)-1-[3-nitro-5-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]amino]phenyl]-N,N-dimethylacetamide is sourced from PubChem (CID 166541310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).