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

C29H31ClF3N7O — CID 137352183

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C29H31ClF3N7O/c1-3-17-12-18(13-19-15-35-28(38-27(17)19)36-21-7-5-20(34)6-8-21)24-14-25(39-40(24)2)37-26(41)11-16-4-9-23(30)22(10-16)29(31,32)33/h4,9-10,12-15,20-21H,3,5-8,11,34H2,1-2H3,(H,35,36,38)(H,37,39,41)
InChIKeyYOBNFZCZFHMLRU-UHFFFAOYSA-N
MW586.06 g/mol
LogP6.13
Rot. Bonds7

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

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (PubChem CID 137352183) has the molecular formula C29H31ClF3N7O and a molecular weight of 586.06 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
PubChem CID137352183
Molecular FormulaC29H31ClF3N7O
Molecular Weight586.06 g/mol
Exact Mass585.22
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3ccc(Cl)c(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C29H31ClF3N7O/c1-3-17-12-18(13-19-15-35-28(38-27(17)19)36-21-7-5-20(34)6-8-21)24-14-25(39-40(24)2)37-26(41)11-16-4-9-23(30)22(10-16)29(31,32)33/h4,9-10,12-15,20-21H,3,5-8,11,34H2,1-2H3,(H,35,36,38)(H,37,39,41)
InChIKeyYOBNFZCZFHMLRU-UHFFFAOYSA-N
XLogP6.13
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.06
LogP ≤ 56.13
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-[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
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 137351879
1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea
CID 159569785
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 137351877
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
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-[3-[4-[2-[[5-[8-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]quinazolin-6-yl]-1-methylpyrazol-3-yl]amino]-2-oxoethyl]-2-(trifluoromethyl)phenoxy]propyl]-N-methylcarbamate
CID 162610249
2-[2,5-bis(trifluoromethyl)phenyl]-N-[5-[8-ethyl-2-[(4-methylcyclohexylidene)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]acetamide
CID 162571351
1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 134564820
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide (CID 137352183) is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is CCc1cc(-c2cc(NC(=O)Cc3ccc(Cl)c(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-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is YOBNFZCZFHMLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClF3N7O/c1-3-17-12-18(13-19-15-35-28(38-27(17)19)36-21-7-5-20(34)6-8-21)24-14-25(39-40(24)2)37-26(41)11-16-4-9-23(30)22(10-16)29(31,32)33/h4,9-10,12-15,20-21H,3,5-8,11,34H2,1-2H3,(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-[4-chloro-3-(trifluoromethyl)phenyl]acetamide?
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 586.06 g/mol, XLogP of 6.13, 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-[4-chloro-3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 137352183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).