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;methane;4-N-methylcyclohexane-1,4-diamine

C96H115Cl3FN15O8S3 — CID 167660986

IUPACtert-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;methane;4-N-methylcyclohexane-1,4-diamine
SMILESC.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(F)nc12.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(NC)CC3)nc12.CNC1CCC(N)CC1
InChIInChI=1S/C35H42ClN5O4S.C30H34ClN5O2S.C23H19ClFN3O2S.C7H16N2.CH4/c1-7-23-18-24(29-17-14-27(38-22(29)2)21-46(43,44)31-11-9-8-10-30(31)36)19-25-20-37-33(40-32(23)25)39-26-12-15-28(16-13-26)41(6)34(42)45-35(3,4)5;1-4-20-15-21(16-22-17-33-30(36-29(20)22)35-24-11-9-23(32-3)10-12-24)26-14-13-25(34-19(26)2)18-39(37,38)28-8-6-5-7-27(28)31;1-3-15-10-16(11-17-12-26-23(25)28-22(15)17)19-9-8-18(27-14(19)2)13-31(29,30)21-7-5-4-6-20(21)24;1-9-7-4-2-6(8)3-5-7;/h8-11,14,17-20,26,28H,7,12-13,15-16,21H2,1-6H3,(H,37,39,40);5-8,13-17,23-24,32H,4,9-12,18H2,1-3H3,(H,33,35,36);4-12H,3,13H2,1-2H3;6-7,9H,2-5,8H2,1H3;1H4
InChIKeyRYLWDVYHZSLALK-UHFFFAOYSA-N
MW1828.63 g/mol
LogP20.35
Rot. Bonds22

About 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;methane;4-N-methylcyclohexane-1,4-diamine

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;methane;4-N-methylcyclohexane-1,4-diamine (PubChem CID 167660986) has the molecular formula C96H115Cl3FN15O8S3 and a molecular weight of 1828.63 g/mol. Its IUPAC name is 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;methane;4-N-methylcyclohexane-1,4-diamine.

Molecular Properties

Compound Nametert-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;methane;4-N-methylcyclohexane-1,4-diamine
PubChem CID167660986
Molecular FormulaC96H115Cl3FN15O8S3
Molecular Weight1828.63 g/mol
Exact Mass1825.73
IUPAC Nametert-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;methane;4-N-methylcyclohexane-1,4-diamine
SMILESC.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(F)nc12.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(NC)CC3)nc12.CNC1CCC(N)CC1
InChIInChI=1S/C35H42ClN5O4S.C30H34ClN5O2S.C23H19ClFN3O2S.C7H16N2.CH4/c1-7-23-18-24(29-17-14-27(38-22(29)2)21-46(43,44)31-11-9-8-10-30(31)36)19-25-20-37-33(40-32(23)25)39-26-12-15-28(16-13-26)41(6)34(42)45-35(3,4)5;1-4-20-15-21(16-22-17-33-30(36-29(20)22)35-24-11-9-23(32-3)10-12-24)26-14-13-25(34-19(26)2)18-39(37,38)28-8-6-5-7-27(28)31;1-3-15-10-16(11-17-12-26-23(25)28-22(15)17)19-9-8-18(27-14(19)2)13-31(29,30)21-7-5-4-6-20(21)24;1-9-7-4-2-6(8)3-5-7;/h8-11,14,17-20,26,28H,7,12-13,15-16,21H2,1-6H3,(H,37,39,40);5-8,13-17,23-24,32H,4,9-12,18H2,1-3H3,(H,33,35,36);4-12H,3,13H2,1-2H3;6-7,9H,2-5,8H2,1H3;1H4
InChIKeyRYLWDVYHZSLALK-UHFFFAOYSA-N
XLogP20.35
TPSA322.11 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001828.63
LogP ≤ 520.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze 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;methane;4-N-methylcyclohexane-1,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]-8-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 157094373
1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 157227519
1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 157327226
1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 157348506
1-N-[6-[6-[(2-chloro-3-fluorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 157520246
1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethyl-7-fluoroquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 157531065
azane;tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylmethyl]-4-ethylpyridazin-3-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-chlorobenzenesulfonamide;2-chlorobenzenesulfonyl chloride;2-chloro-N-(6-chloro-4-ethylpyridazin-3-yl)benzenesulfonamide;2-chloro-N-(6-chloro-5-ethylpyridazin-3-yl)benzenesulfonamide;4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-4-ethylpyridazin-3-yl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine;3,6-dichloro-4-ethylpyridazine;2,2,2-trifluoroacetaldehyde;hydrate
CID 157982400
trans-(2S,4S)-1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 158293103
1-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 159810197
2-chlorobenzenesulfinate;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;6-(2,6-dimethyl-3-pyridinyl)-8-ethyl-2-fluoroquinazoline;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 159917687
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
CID 159917689
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

Frequently Asked Questions

What is the IUPAC name of 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;methane;4-N-methylcyclohexane-1,4-diamine?
The IUPAC name of 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;methane;4-N-methylcyclohexane-1,4-diamine (CID 167660986) is 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;methane;4-N-methylcyclohexane-1,4-diamine.
What is the SMILES notation for 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;methane;4-N-methylcyclohexane-1,4-diamine?
The canonical SMILES for 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;methane;4-N-methylcyclohexane-1,4-diamine is C.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(F)nc12.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(N(C)C(=O)OC(C)(C)C)CC3)nc12.CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CCC(NC)CC3)nc12.CNC1CCC(N)CC1.
What is the InChIKey of 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;methane;4-N-methylcyclohexane-1,4-diamine?
The InChIKey is RYLWDVYHZSLALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN5O4S.C30H34ClN5O2S.C23H19ClFN3O2S.C7H16N2.CH4/c1-7-23-18-24(29-17-14-27(38-22(29)2)21-46(43,44)31-11-9-8-10-30(31)36)19-25-20-37-33(40-32(23)25)39-26-12-15-28(16-13-26)41(6)34(42)45-35(3,4)5;1-4-20-15-21(16-22-17-33-30(36-29(20)22)35-24-11-9-23(32-3)10-12-24)26-14-13-25(34-19(26)2)18-39(37,38)28-8-6-5-7-27(28)31;1-3-15-10-16(11-17-12-26-23(25)28-22(15)17)19-9-8-18(27-14(19)2)13-31(29,30)21-7-5-4-6-20(21)24;1-9-7-4-2-6(8)3-5-7;/h8-11,14,17-20,26,28H,7,12-13,15-16,21H2,1-6H3,(H,37,39,40);5-8,13-17,23-24,32H,4,9-12,18H2,1-3H3,(H,33,35,36);4-12H,3,13H2,1-2H3;6-7,9H,2-5,8H2,1H3;1H4.
What are the key properties of 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;methane;4-N-methylcyclohexane-1,4-diamine?
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;methane;4-N-methylcyclohexane-1,4-diamine has a molecular weight of 1828.63 g/mol, XLogP of 20.35, 22 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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;methane;4-N-methylcyclohexane-1,4-diamine is sourced from PubChem (CID 167660986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).