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

C28H34F3N5O2 — CID 148750866

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

4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide (PubChem CID 148750866) has the molecular formula C28H34F3N5O2 and a molecular weight of 529.61 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide
• PubChem CID: 148750866
• Molecular Formula: C28H34F3N5O2
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.27
• IUPAC Name: 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N(C)C)CC1
• InChI: InChI=1S/C28H34F3N5O2/c1-15(19-10-20(28(29,30)31)12-21(32)11-19)33-26-23-13-22(25(38-5)14-24(23)34-16(2)35-26)17-6-8-18(9-7-17)27(37)36(3)4/h10-15,17-18H,6-9,32H2,1-5H3,(H,33,34,35)/t15-,17?,18?/m1/s1
• InChIKey: OERBBJNCYLZGNX-FAEJEUNOSA-N
• XLogP: 6.08
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide (CID 148750866) is 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N(C)C)CC1.

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

The InChIKey is OERBBJNCYLZGNX-FAEJEUNOSA-N. The full InChI is InChI=1S/C28H34F3N5O2/c1-15(19-10-20(28(29,30)31)12-21(32)11-19)33-26-23-13-22(25(38-5)14-24(23)34-16(2)35-26)17-6-8-18(9-7-17)27(37)36(3)4/h10-15,17-18H,6-9,32H2,1-5H3,(H,33,34,35)/t15-,17?,18?/m1/s1.

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

4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 148750866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).