4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid

C31H37F3N6O4 — CID 174211152

About 4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid

4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid (PubChem CID 174211152) has the molecular formula C31H37F3N6O4 and a molecular weight of 614.67 g/mol. Its IUPAC name is 4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid
• PubChem CID: 174211152
• Molecular Formula: C31H37F3N6O4
• Molecular Weight: 614.67 g/mol
• Exact Mass: 614.28
• IUPAC Name: 4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid
• SMILES: COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCN(C(=O)O)CC2)CC1
• InChI: InChI=1S/C31H37F3N6O4/c1-17(21-12-22(31(32,33)34)14-23(35)13-21)36-28-25-15-24(27(44-3)16-26(25)37-18(2)38-28)19-4-6-20(7-5-19)29(41)39-8-10-40(11-9-39)30(42)43/h12-17,19-20H,4-11,35H2,1-3H3,(H,42,43)(H,36,37,38)/t17-,19?,20?/m1/s1
• InChIKey: FHQBLQJJIGWYND-QHGAOEGBSA-N
• XLogP: 5.82
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.67
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid (CID 174211152) is 4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid is COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCN(C(=O)O)CC2)CC1.

What is the InChIKey of 4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid?

The InChIKey is FHQBLQJJIGWYND-QHGAOEGBSA-N. The full InChI is InChI=1S/C31H37F3N6O4/c1-17(21-12-22(31(32,33)34)14-23(35)13-21)36-28-25-15-24(27(44-3)16-26(25)37-18(2)38-28)19-4-6-20(7-5-19)29(41)39-8-10-40(11-9-39)30(42)43/h12-17,19-20H,4-11,35H2,1-3H3,(H,42,43)(H,36,37,38)/t17-,19?,20?/m1/s1.

What are the key properties of 4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid?

4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid has a molecular weight of 614.67 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174211152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).