4-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-(trifluoromethoxy)pyrazin-2-yl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine

C28H28ClF3N6O3S — CID 159757412

IUPAC4-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-(trifluoromethoxy)pyrazin-2-yl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine
SMILESCCc1cc(-c2ncc(CS(=O)(=O)c3ccccc3Cl)nc2OC(F)(F)F)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C28H28ClF3N6O3S/c1-2-16-11-17(12-18-13-35-27(38-24(16)18)37-20-9-7-19(33)8-10-20)25-26(41-28(30,31)32)36-21(14-34-25)15-42(39,40)23-6-4-3-5-22(23)29/h3-6,11-14,19-20H,2,7-10,15,33H2,1H3,(H,35,37,38)
InChIKeyJGEGKHHZRCEZNX-UHFFFAOYSA-N
MW621.09 g/mol
LogP5.86
Rot. Bonds8

About 4-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-(trifluoromethoxy)pyrazin-2-yl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine

4-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-(trifluoromethoxy)pyrazin-2-yl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine (PubChem CID 159757412) has the molecular formula C28H28ClF3N6O3S and a molecular weight of 621.09 g/mol. Its IUPAC name is 4-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-(trifluoromethoxy)pyrazin-2-yl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-(trifluoromethoxy)pyrazin-2-yl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine
PubChem CID159757412
Molecular FormulaC28H28ClF3N6O3S
Molecular Weight621.09 g/mol
Exact Mass620.16
IUPAC Name4-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-(trifluoromethoxy)pyrazin-2-yl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine
SMILESCCc1cc(-c2ncc(CS(=O)(=O)c3ccccc3Cl)nc2OC(F)(F)F)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C28H28ClF3N6O3S/c1-2-16-11-17(12-18-13-35-27(38-24(16)18)37-20-9-7-19(33)8-10-20)25-26(41-28(30,31)32)36-21(14-34-25)15-42(39,40)23-6-4-3-5-22(23)29/h3-6,11-14,19-20H,2,7-10,15,33H2,1H3,(H,35,37,38)
InChIKeyJGEGKHHZRCEZNX-UHFFFAOYSA-N
XLogP5.86
TPSA132.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.09
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[5-[2-[(4-aminocyclohexyl)amino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxypyridin-2-yl]-2-chlorobenzenesulfonamide
CID 137351779
N-[5-[2-[(4-aminocyclohexyl)amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxypyridin-2-yl]-2-chlorobenzenesulfonamide
CID 137351927
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)pyridin-2-yl]-2-chlorobenzenesulfonamide
CID 137352102
2-chloro-N-[5-[8-(1,1-difluoroethyl)-2-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]-6-methoxypyridin-2-yl]benzenesulfonamide
CID 138676705
2-chloro-N-[3-fluoro-6-methoxy-5-[2-[[4-(methylamino)cyclohexyl]amino]quinazolin-6-yl]-2-pyridinyl]benzenesulfonamide
CID 138676719
2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-(trifluoromethyl)quinazolin-6-yl]-6-methoxypyridin-2-yl]benzenesulfonamide
CID 138676720
2-chloro-N-[5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-yl]benzenesulfonamide
CID 138676747
2-chloro-N-[5-[2-(cyclohexylamino)-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide
CID 138707067
N-[5-[2-[(4-aminocyclohexyl)methylamino]-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxypyridin-2-yl]-2-chlorobenzenesulfonamide
CID 142488979
N-(2-chlorophenyl)sulfanyl-5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methoxypyrazin-2-amine
CID 142590388
4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-(trifluoromethoxy)-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine
CID 146714543
1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxy-3-pyridinyl]-8-methylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 148668858

Frequently Asked Questions

What is the IUPAC name of 4-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-(trifluoromethoxy)pyrazin-2-yl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-(trifluoromethoxy)pyrazin-2-yl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine (CID 159757412) is 4-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-(trifluoromethoxy)pyrazin-2-yl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-(trifluoromethoxy)pyrazin-2-yl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-(trifluoromethoxy)pyrazin-2-yl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine is CCc1cc(-c2ncc(CS(=O)(=O)c3ccccc3Cl)nc2OC(F)(F)F)cc2cnc(NC3CCC(N)CC3)nc12.
What is the InChIKey of 4-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-(trifluoromethoxy)pyrazin-2-yl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine?
The InChIKey is JGEGKHHZRCEZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF3N6O3S/c1-2-16-11-17(12-18-13-35-27(38-24(16)18)37-20-9-7-19(33)8-10-20)25-26(41-28(30,31)32)36-21(14-34-25)15-42(39,40)23-6-4-3-5-22(23)29/h3-6,11-14,19-20H,2,7-10,15,33H2,1H3,(H,35,37,38).
What are the key properties of 4-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-(trifluoromethoxy)pyrazin-2-yl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine?
4-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-(trifluoromethoxy)pyrazin-2-yl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine has a molecular weight of 621.09 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[6-[5-[(2-chlorophenyl)sulfonylmethyl]-3-(trifluoromethoxy)pyrazin-2-yl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 159757412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).