ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate

C28H33F3N4O3 — CID 166066167

IUPACethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2OC)CC1
InChIInChI=1S/C28H33F3N4O3/c1-5-38-27(36)18-8-6-17(7-9-18)22-13-23-24(14-25(22)37-4)34-16(3)35-26(23)33-15(2)19-10-20(28(29,30)31)12-21(32)11-19/h10-15,17-18H,5-9,32H2,1-4H3,(H,33,34,35)/t15-,17?,18?/m1/s1
InChIKeyXCXWVEDPUNUHPM-FAEJEUNOSA-N
MW530.59 g/mol
LogP6.56
Rot. Bonds7

About ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate

ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate (PubChem CID 166066167) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate
PubChem CID166066167
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC Nameethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2OC)CC1
InChIInChI=1S/C28H33F3N4O3/c1-5-38-27(36)18-8-6-17(7-9-18)22-13-23-24(14-25(22)37-4)34-16(3)35-26(23)33-15(2)19-10-20(28(29,30)31)12-21(32)11-19/h10-15,17-18H,5-9,32H2,1-4H3,(H,33,34,35)/t15-,17?,18?/m1/s1
InChIKeyXCXWVEDPUNUHPM-FAEJEUNOSA-N
XLogP6.56
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 155818533
7-methoxy-6-methyl-N-(1-methylpiperidin-4-yl)-2-morpholin-4-ylquinazolin-4-amine
CID 137635489
1-[4-[2-[(7-Ethoxy-6-fluoroquinazolin-4-yl)amino]ethyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 166627915
N-(2-hydroxyethyl)-4-[7-methoxy-2-methyl-4-[[(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-6-yl]-N-methylcyclohexane-1-carboxamide
CID 135176700
US12053473, Example I-214
CID 135177134
US12053473, Example I-73
CID 142383059
US12053473, Example I-382
CID 147484268
US12053473, Example I-350
CID 147901585
US12053473, Example I-355
CID 148750866
US12053473, Example I-353
CID 148939374
US12053473, Example I-165
CID 149032908
US12053473, Example I-357
CID 153029328

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate (CID 166066167) is ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(c2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2OC)CC1.
What is the InChIKey of ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate?
The InChIKey is XCXWVEDPUNUHPM-FAEJEUNOSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-5-38-27(36)18-8-6-17(7-9-18)22-13-23-24(14-25(22)37-4)34-16(3)35-26(23)33-15(2)19-10-20(28(29,30)31)12-21(32)11-19/h10-15,17-18H,5-9,32H2,1-4H3,(H,33,34,35)/t15-,17?,18?/m1/s1.
What are the key properties of ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate?
ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate has a molecular weight of 530.59 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-7-methoxy-2-methylquinazolin-6-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 166066167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).