tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine;cyclohexane-1,4-diamine

C83H98Cl4N14O8S3 — CID 163616876

IUPACtert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine;cyclohexane-1,4-diamine
SMILESCCC1CCC(Nc2ncc(/C=C/c3ccc(CS(=O)(=O)c4ccccc4Cl)nc3C)cn2)CC1.Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(Cl)nc1.Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C(=O)OC(C)(C)C)CC2)nc1.NC1CCC(N)CC1
InChIInChI=1S/C31H38ClN5O4S.C27H31ClN4O2S.C19H15Cl2N3O2S.C6H14N2/c1-21-23(12-13-25(35-21)20-42(39,40)28-9-7-6-8-27(28)32)11-10-22-18-33-29(34-19-22)36-24-14-16-26(17-15-24)37(5)30(38)41-31(2,3)4;1-3-20-9-13-23(14-10-20)32-27-29-16-21(17-30-27)8-11-22-12-15-24(31-19(22)2)18-35(33,34)26-7-5-4-6-25(26)28;1-13-15(7-6-14-10-22-19(21)23-11-14)8-9-16(24-13)12-27(25,26)18-5-3-2-4-17(18)20;7-5-1-2-6(8)4-3-5/h6-13,18-19,24,26H,14-17,20H2,1-5H3,(H,33,34,36);4-8,11-12,15-17,20,23H,3,9-10,13-14,18H2,1-2H3,(H,29,30,32);2-11H,12H2,1H3;5-6H,1-4,7-8H2/b11-10+;11-8+;7-6+;
InChIKeyHKSRDVRAWZPRBS-JNYLJGOCSA-N
MW1657.80 g/mol
LogP17.77
Rot. Bonds21

About tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine;cyclohexane-1,4-diamine

tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine;cyclohexane-1,4-diamine (PubChem CID 163616876) has the molecular formula C83H98Cl4N14O8S3 and a molecular weight of 1657.80 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine;cyclohexane-1,4-diamine.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine;cyclohexane-1,4-diamine
PubChem CID163616876
Molecular FormulaC83H98Cl4N14O8S3
Molecular Weight1657.80 g/mol
Exact Mass1654.56
IUPAC Nametert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine;cyclohexane-1,4-diamine
SMILESCCC1CCC(Nc2ncc(/C=C/c3ccc(CS(=O)(=O)c4ccccc4Cl)nc3C)cn2)CC1.Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(Cl)nc1.Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C(=O)OC(C)(C)C)CC2)nc1.NC1CCC(N)CC1
InChIInChI=1S/C31H38ClN5O4S.C27H31ClN4O2S.C19H15Cl2N3O2S.C6H14N2/c1-21-23(12-13-25(35-21)20-42(39,40)28-9-7-6-8-27(28)32)11-10-22-18-33-29(34-19-22)36-24-14-16-26(17-15-24)37(5)30(38)41-31(2,3)4;1-3-20-9-13-23(14-10-20)32-27-29-16-21(17-30-27)8-11-22-12-15-24(31-19(22)2)18-35(33,34)26-7-5-4-6-25(26)28;1-13-15(7-6-14-10-22-19(21)23-11-14)8-9-16(24-13)12-27(25,26)18-5-3-2-4-17(18)20;7-5-1-2-6(8)4-3-5/h6-13,18-19,24,26H,14-17,20H2,1-5H3,(H,33,34,36);4-8,11-12,15-17,20,23H,3,9-10,13-14,18H2,1-2H3,(H,29,30,32);2-11H,12H2,1H3;5-6H,1-4,7-8H2/b11-10+;11-8+;7-6+;
InChIKeyHKSRDVRAWZPRBS-JNYLJGOCSA-N
XLogP17.77
TPSA324.07 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001657.80
LogP ≤ 517.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Analyze tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine;cyclohexane-1,4-diamine with MolForge

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Related Compounds

6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethyl-2-fluoroquinazoline;1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;N,4-dimethyl-N-(2,2,2-trifluoroethyl)cyclohexan-1-amine;1-ethyl-4-methylcyclohexane;4-N-methyl-4-N-(2,2,2-trifluoroethyl)cyclohexane-1,4-diamine;1,1,1-trifluoropropane
CID 159953405
tert-butyl (3S,5S)-3-[[6-[4-[(2-chlorophenyl)sulfonylmethyl]-3-fluorophenyl]-8-ethylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 165001810
tert-butyl (3S,5S)-3-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-methylpyrido[3,2-d]pyrimidin-2-yl]amino]-5-fluoropiperidine-1-carboxylate
CID 165074588
tert-butyl N-[4-[[4-[4-[4-[(2-chlorophenyl)sulfonylamino]-2-fluorophenyl]sulfanyl-3-pyridinyl]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 172263632
tert-butyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethylbenzenesulfonamide;2,4,5-trichloropyrimidine
CID 157912863
6-(7H-cyclopenta[b]pyridin-4-yl)-7-methyl-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;6-(7H-cyclopenta[b]pyridin-4-yl)-4-(3-methylsulfonylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine;methyl 3-[(7R)-6-(2-chloro-7H-cyclopenta[b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate
CID 158230255
tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate;tert-butyl formate;6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethyl-2-fluoroquinazoline;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-1-N-methylcyclohexane-1,4-diamine;methane;4-N-methylcyclohexane-1,4-diamine
CID 159004089
2-amino-N,N-dimethylbenzenesulfonamide;tert-butyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate;2-[[5-chloro-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide;2-[(2,5-dichloropyrimidin-4-yl)amino]-N,N-dimethylbenzenesulfonamide;2,4,5-trichloropyrimidine
CID 159070540
tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]amino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]piperidine-1-carboxylate
CID 159184706
tert-butyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[[5-chloro-4-(2-ethylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;2-ethylsulfonylaniline;2,4,5-trichloropyrimidine
CID 159580675
tert-butyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate;tert-butyl 4-[[4-[[5-chloro-4-(2-ethylsulfonylanilino)pyrimidin-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate;5-chloro-4-N-(2-ethylsulfonylphenyl)-2-N-[4-(piperazin-1-ylmethyl)phenyl]pyrimidine-2,4-diamine;2,5-dichloro-N-(2-ethylsulfonylphenyl)pyrimidin-4-amine;ethylsulfonylbenzene;2,4,5-trichloropyrimidine
CID 161337812
tert-butyl N-(4-aminocyclohexyl)-N-methylcarbamate;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate;6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethyl-2-fluoroquinazoline;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-1-N-methylcyclohexane-1,4-diamine
CID 162240629

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine;cyclohexane-1,4-diamine?
The IUPAC name of tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine;cyclohexane-1,4-diamine (CID 163616876) is tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine;cyclohexane-1,4-diamine.
What is the SMILES notation for tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine;cyclohexane-1,4-diamine?
The canonical SMILES for tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine;cyclohexane-1,4-diamine is CCC1CCC(Nc2ncc(/C=C/c3ccc(CS(=O)(=O)c4ccccc4Cl)nc3C)cn2)CC1.Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(Cl)nc1.Cc1nc(CS(=O)(=O)c2ccccc2Cl)ccc1/C=C/c1cnc(NC2CCC(N(C)C(=O)OC(C)(C)C)CC2)nc1.NC1CCC(N)CC1.
What is the InChIKey of tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine;cyclohexane-1,4-diamine?
The InChIKey is HKSRDVRAWZPRBS-JNYLJGOCSA-N. The full InChI is InChI=1S/C31H38ClN5O4S.C27H31ClN4O2S.C19H15Cl2N3O2S.C6H14N2/c1-21-23(12-13-25(35-21)20-42(39,40)28-9-7-6-8-27(28)32)11-10-22-18-33-29(34-19-22)36-24-14-16-26(17-15-24)37(5)30(38)41-31(2,3)4;1-3-20-9-13-23(14-10-20)32-27-29-16-21(17-30-27)8-11-22-12-15-24(31-19(22)2)18-35(33,34)26-7-5-4-6-25(26)28;1-13-15(7-6-14-10-22-19(21)23-11-14)8-9-16(24-13)12-27(25,26)18-5-3-2-4-17(18)20;7-5-1-2-6(8)4-3-5/h6-13,18-19,24,26H,14-17,20H2,1-5H3,(H,33,34,36);4-8,11-12,15-17,20,23H,3,9-10,13-14,18H2,1-2H3,(H,29,30,32);2-11H,12H2,1H3;5-6H,1-4,7-8H2/b11-10+;11-8+;7-6+;.
What are the key properties of tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine;cyclohexane-1,4-diamine?
tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine;cyclohexane-1,4-diamine has a molecular weight of 1657.80 g/mol, XLogP of 17.77, 21 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidin-2-yl]amino]cyclohexyl]-N-methylcarbamate;2-chloro-5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]pyrimidine;5-[(E)-2-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]ethenyl]-N-(4-ethylcyclohexyl)pyrimidin-2-amine;cyclohexane-1,4-diamine is sourced from PubChem (CID 163616876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).