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

C29H36F3N5O2 — CID 155511842

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

4-[4-[[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide (PubChem CID 155511842) has the molecular formula C29H36F3N5O2 and a molecular weight of 543.63 g/mol. Its IUPAC name is 4-[4-[[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide
• PubChem CID: 155511842
• Molecular Formula: C29H36F3N5O2
• Molecular Weight: 543.63 g/mol
• Exact Mass: 543.28
• IUPAC Name: 4-[4-[[(1R)-1-[5-amino-2-methyl-3-(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)c3C)c2cc1C1CCC(C(=O)N(C)C)CC1
• InChI: InChI=1S/C29H36F3N5O2/c1-15-21(11-20(33)12-24(15)29(30,31)32)16(2)34-27-23-13-22(26(39-6)14-25(23)35-17(3)36-27)18-7-9-19(10-8-18)28(38)37(4)5/h11-14,16,18-19H,7-10,33H2,1-6H3,(H,34,35,36)/t16-,18?,19?/m1/s1
• InChIKey: MUVNKKOEGNUWQB-IPJUCJBFSA-N
• XLogP: 6.39
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.63
LogP ≤ 5	6.39
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-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide?

The IUPAC name of 4-[4-[[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide (CID 155511842) is 4-[4-[[(1R)-1-[5-amino-2-methyl-3-(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-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide?

The canonical SMILES for 4-[4-[[(1R)-1-[5-amino-2-methyl-3-(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)c3C)c2cc1C1CCC(C(=O)N(C)C)CC1.

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

The InChIKey is MUVNKKOEGNUWQB-IPJUCJBFSA-N. The full InChI is InChI=1S/C29H36F3N5O2/c1-15-21(11-20(33)12-24(15)29(30,31)32)16(2)34-27-23-13-22(26(39-6)14-25(23)35-17(3)36-27)18-7-9-19(10-8-18)28(38)37(4)5/h11-14,16,18-19H,7-10,33H2,1-6H3,(H,34,35,36)/t16-,18?,19?/m1/s1.

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

4-[4-[[(1R)-1-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide has a molecular weight of 543.63 g/mol, XLogP of 6.39, 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-[5-amino-2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]-N,N-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 155511842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).