N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide

C30H34F3N7O — CID 137351877

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide
SMILESCCc1cc(-c2cc(NC(=O)C(C)c3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C30H34F3N7O/c1-4-18-12-20(13-21-16-35-29(38-27(18)21)36-24-10-8-23(34)9-11-24)25-15-26(39-40(25)3)37-28(41)17(2)19-6-5-7-22(14-19)30(31,32)33/h5-7,12-17,23-24H,4,8-11,34H2,1-3H3,(H,35,36,38)(H,37,39,41)
InChIKeyDTEXWDWJJRVPCW-UHFFFAOYSA-N
MW565.64 g/mol
LogP6.04
Rot. Bonds7

About N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 137351877) has the molecular formula C30H34F3N7O and a molecular weight of 565.64 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID137351877
Molecular FormulaC30H34F3N7O
Molecular Weight565.64 g/mol
Exact Mass565.28
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide
SMILESCCc1cc(-c2cc(NC(=O)C(C)c3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C30H34F3N7O/c1-4-18-12-20(13-21-16-35-29(38-27(18)21)36-24-10-8-23(34)9-11-24)25-15-26(39-40(25)3)37-28(41)17(2)19-6-5-7-22(14-19)30(31,32)33/h5-7,12-17,23-24H,4,8-11,34H2,1-3H3,(H,35,36,38)(H,37,39,41)
InChIKeyDTEXWDWJJRVPCW-UHFFFAOYSA-N
XLogP6.04
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.64
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 137351879
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 137352183
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]acetamide
CID 152855030
N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-(trifluoromethyl)phenyl]acetamide;methanamine
CID 142488761
1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea
CID 159569785
tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 161423629
tert-butyl N-[8-ethyl-6-[1-methyl-3-[[2-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate
CID 142488781
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide
CID 137352102
N-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-chlorobenzenesulfonamide
CID 137351890
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide
CID 137351484
N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide
CID 137351958
4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine
CID 147554341

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide (CID 137351877) is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide is CCc1cc(-c2cc(NC(=O)C(C)c3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is DTEXWDWJJRVPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N7O/c1-4-18-12-20(13-21-16-35-29(38-27(18)21)36-24-10-8-23(34)9-11-24)25-15-26(39-40(25)3)37-28(41)17(2)19-6-5-7-22(14-19)30(31,32)33/h5-7,12-17,23-24H,4,8-11,34H2,1-3H3,(H,35,36,38)(H,37,39,41).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide?
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 565.64 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 137351877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).