2-[5-[[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide

C28H30F3N7O2 — CID 167266126

About 2-[5-[[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide

2-[5-[[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide (PubChem CID 167266126) has the molecular formula C28H30F3N7O2 and a molecular weight of 553.59 g/mol. Its IUPAC name is 2-[5-[[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[5-[[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide
• PubChem CID: 167266126
• Molecular Formula: C28H30F3N7O2
• Molecular Weight: 553.59 g/mol
• Exact Mass: 553.24
• IUPAC Name: 2-[5-[[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide
• SMILES: COc1ncc(N(C)c2ccc3nc(C)nc(NCc4cc(N)cc(C(F)(F)F)c4)c3c2)cc1CC(=O)N(C)C
• InChI: InChI=1S/C28H30F3N7O2/c1-16-35-24-7-6-21(38(4)22-10-18(11-25(39)37(2)3)27(40-5)34-15-22)13-23(24)26(36-16)33-14-17-8-19(28(29,30)31)12-20(32)9-17/h6-10,12-13,15H,11,14,32H2,1-5H3,(H,33,35,36)
• InChIKey: OPDVDAVVNRMRPZ-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.59
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide?

The IUPAC name of 2-[5-[[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide (CID 167266126) is 2-[5-[[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[5-[[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[5-[[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide is COc1ncc(N(C)c2ccc3nc(C)nc(NCc4cc(N)cc(C(F)(F)F)c4)c3c2)cc1CC(=O)N(C)C.

What is the InChIKey of 2-[5-[[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide?

The InChIKey is OPDVDAVVNRMRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O2/c1-16-35-24-7-6-21(38(4)22-10-18(11-25(39)37(2)3)27(40-5)34-15-22)13-23(24)26(36-16)33-14-17-8-19(28(29,30)31)12-20(32)9-17/h6-10,12-13,15H,11,14,32H2,1-5H3,(H,33,35,36).

What are the key properties of 2-[5-[[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide?

2-[5-[[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide has a molecular weight of 553.59 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[4-[[3-amino-5-(trifluoromethyl)phenyl]methylamino]-2-methylquinazolin-6-yl]-methylamino]-2-methoxy-3-pyridinyl]-N,N-dimethylacetamide is sourced from PubChem (CID 167266126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).