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

IUPAC4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCN(C(=O)O)CC2)CC1
InChIInChI=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
InChIKeyFHQBLQJJIGWYND-QHGAOEGBSA-N
MW614.67 g/mol
LogP5.82
Rot. Bonds6

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 Name4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid
PubChem CID174211152
Molecular FormulaC31H37F3N6O4
Molecular Weight614.67 g/mol
Exact Mass614.28
IUPAC Name4-[4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexanecarbonyl]piperazine-1-carboxylic acid
SMILESCOc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCC(C(=O)N2CCN(C(=O)O)CC2)CC1
InChIInChI=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
InChIKeyFHQBLQJJIGWYND-QHGAOEGBSA-N
XLogP5.82
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).