2-chlorobenzenesulfinate;(4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine

C61H71Cl2F3N11O4S2- — CID 159121062

IUPAC2-chlorobenzenesulfinate;(4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CC[C@@H](N(C)C)CC3F)nc12.CCc1cc(-c2ccc(N)nc2C)cc2cnc(F)nc12.CN(C)[C@@H]1CCC(N)C(F)C1.O=S([O-])c1ccccc1Cl
InChIInChI=1S/C31H35ClFN5O2S.C16H15FN4.C8H17FN2.C6H5ClO2S/c1-5-20-14-21(25-12-10-23(35-19(25)2)18-41(39,40)29-9-7-6-8-26(29)32)15-22-17-34-31(37-30(20)22)36-28-13-11-24(38(3)4)16-27(28)33;1-3-10-6-11(13-4-5-14(18)20-9(13)2)7-12-8-19-16(17)21-15(10)12;1-11(2)6-3-4-8(10)7(9)5-6;7-5-3-1-2-4-6(5)10(8)9/h6-10,12,14-15,17,24,27-28H,5,11,13,16,18H2,1-4H3,(H,34,36,37);4-8H,3H2,1-2H3,(H2,18,20);6-8H,3-5,10H2,1-2H3;1-4H,(H,8,9)/p-1/t24-,27?,28?;;6-,7?,8?;/m1.1./s1
InChIKeyZWUJZVVIHPAWOU-IRWGUQHQSA-M
MW1214.35 g/mol
LogP12.05
Rot. Bonds12

About 2-chlorobenzenesulfinate;(4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine

2-chlorobenzenesulfinate;(4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 159121062) has the molecular formula C61H71Cl2F3N11O4S2- and a molecular weight of 1214.35 g/mol. Its IUPAC name is 2-chlorobenzenesulfinate;(4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name2-chlorobenzenesulfinate;(4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID159121062
Molecular FormulaC61H71Cl2F3N11O4S2-
Molecular Weight1214.35 g/mol
Exact Mass1212.45
IUPAC Name2-chlorobenzenesulfinate;(4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CC[C@@H](N(C)C)CC3F)nc12.CCc1cc(-c2ccc(N)nc2C)cc2cnc(F)nc12.CN(C)[C@@H]1CCC(N)C(F)C1.O=S([O-])c1ccccc1Cl
InChIInChI=1S/C31H35ClFN5O2S.C16H15FN4.C8H17FN2.C6H5ClO2S/c1-5-20-14-21(25-12-10-23(35-19(25)2)18-41(39,40)29-9-7-6-8-26(29)32)15-22-17-34-31(37-30(20)22)36-28-13-11-24(38(3)4)16-27(28)33;1-3-10-6-11(13-4-5-14(18)20-9(13)2)7-12-8-19-16(17)21-15(10)12;1-11(2)6-3-4-8(10)7(9)5-6;7-5-3-1-2-4-6(5)10(8)9/h6-10,12,14-15,17,24,27-28H,5,11,13,16,18H2,1-4H3,(H,34,36,37);4-8H,3H2,1-2H3,(H2,18,20);6-8H,3-5,10H2,1-2H3;1-4H,(H,8,9)/p-1/t24-,27?,28?;;6-,7?,8?;/m1.1./s1
InChIKeyZWUJZVVIHPAWOU-IRWGUQHQSA-M
XLogP12.05
TPSA222.16 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001214.35
LogP ≤ 512.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-chlorobenzenesulfinate;(4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine with MolForge

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Related Compounds

3-chloro-6-[2-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-5-yl]-N-[(1R)-1-(2-fluorophenyl)ethyl]quinolin-4-amine
CID 126531397
2-chloro-N-(3-(2-(((1R,4R)-4-(dimethylamino)cy-clohexyl)amino) quinazolin-6-yl)-2,4-difluorophenyl)ben-zenesulfonamide
CID 176863729
5-chloro-N-(3-(2-(((1R,4R)-4-(dimethylamino)cy-clohexyl)amino) quinazolin-6-yl)-2,4-difluorophenyl)-2-methylpyridine-3-sulfonamide
CID 177753021
2-chloro-N-(2,4-difluoro-3-(2-(((1R,4R)-4-(methylamino)cyclo-hexyl)amino)quina-zolin-6-yl)phenyl)benzene-sulfonamide
CID 177753049
2-chloro-N-(3-(2-(((1R,4R)-4-(dimethylamino)cy-clohexyl)amino)-8-ethylquinazolin-6-yl)-2,4-difluorophenyl)ben-zenesulfonamide
CID 177753087
N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide
CID 66909498
N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-2,5-difluorobenzenesulfonamide
CID 66909500
N-[7-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
CID 66909593
N-[7-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethyl)benzenesulfonamide
CID 66909596
N-[7-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-fluorobenzenesulfonamide
CID 66909718
N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3,5-difluorobenzenesulfonamide
CID 66909793
N-[7-[4-[(5-chloro-2-phenylphenyl)methyl]piperazin-1-yl]quinazolin-4-yl]-4-[[4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3,5-difluorobenzenesulfonamide
CID 66909794

Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzenesulfinate;(4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 2-chlorobenzenesulfinate;(4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine (CID 159121062) is 2-chlorobenzenesulfinate;(4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 2-chlorobenzenesulfinate;(4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 2-chlorobenzenesulfinate;(4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine is CCc1cc(-c2ccc(CS(=O)(=O)c3ccccc3Cl)nc2C)cc2cnc(NC3CC[C@@H](N(C)C)CC3F)nc12.CCc1cc(-c2ccc(N)nc2C)cc2cnc(F)nc12.CN(C)[C@@H]1CCC(N)C(F)C1.O=S([O-])c1ccccc1Cl.
What is the InChIKey of 2-chlorobenzenesulfinate;(4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is ZWUJZVVIHPAWOU-IRWGUQHQSA-M. The full InChI is InChI=1S/C31H35ClFN5O2S.C16H15FN4.C8H17FN2.C6H5ClO2S/c1-5-20-14-21(25-12-10-23(35-19(25)2)18-41(39,40)29-9-7-6-8-26(29)32)15-22-17-34-31(37-30(20)22)36-28-13-11-24(38(3)4)16-27(28)33;1-3-10-6-11(13-4-5-14(18)20-9(13)2)7-12-8-19-16(17)21-15(10)12;1-11(2)6-3-4-8(10)7(9)5-6;7-5-3-1-2-4-6(5)10(8)9/h6-10,12,14-15,17,24,27-28H,5,11,13,16,18H2,1-4H3,(H,34,36,37);4-8H,3H2,1-2H3,(H2,18,20);6-8H,3-5,10H2,1-2H3;1-4H,(H,8,9)/p-1/t24-,27?,28?;;6-,7?,8?;/m1.1./s1.
What are the key properties of 2-chlorobenzenesulfinate;(4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine?
2-chlorobenzenesulfinate;(4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 1214.35 g/mol, XLogP of 12.05, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzenesulfinate;(4R)-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;5-(8-ethyl-2-fluoroquinazolin-6-yl)-6-methylpyridin-2-amine;(4R)-2-fluoro-4-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 159121062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).