4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-3-methyl-N-(1-methylpiperidin-4-yl)benzamide

C116H146ClF7N20O9S4 — CID 159476025

IUPAC4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C)c(Cc2cccc(CS(=O)(=O)C(C)(C)C)c2)n1.Cc1cnc(Nc2cc(F)c(N3CCN(C)CC3)c(F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2cc(F)c(N3CCN(C)CC3)c(F)c2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C31H41N5O3S.C29H36F3N5O2S.C28H34ClF2N5O2S.C28H35F2N5O2S/c1-21-16-25(29(37)33-26-12-14-36(6)15-13-26)10-11-27(21)34-30-32-19-22(2)28(35-30)18-23-8-7-9-24(17-23)20-40(38,39)31(3,4)5;1-20-18-33-27(35-25(20)16-21-7-6-8-22(15-21)19-40(38,39)28(2,3)4)34-23-9-10-26(24(17-23)29(30,31)32)37-13-11-36(5)12-14-37;1-18-16-32-27(33-21-14-23(30)26(24(31)15-21)36-10-8-35(5)9-11-36)34-25(18)13-19-6-7-22(29)20(12-19)17-39(37,38)28(2,3)4;1-19-17-31-27(32-22-15-23(29)26(24(30)16-22)35-11-9-34(5)10-12-35)33-25(19)14-20-7-6-8-21(13-20)18-38(36,37)28(2,3)4/h7-11,16-17,19,26H,12-15,18,20H2,1-6H3,(H,33,37)(H,32,34,35);6-10,15,17-18H,11-14,16,19H2,1-5H3,(H,33,34,35);6-7,12,14-16H,8-11,13,17H2,1-5H3,(H,32,33,34);6-8,13,15-17H,9-12,14,18H2,1-5H3,(H,31,32,33)
InChIKeyLWJWFISZEQAMCD-UHFFFAOYSA-N
MW2261.28 g/mol
LogP20.95
Rot. Bonds29

About 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-3-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-3-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 159476025) has the molecular formula C116H146ClF7N20O9S4 and a molecular weight of 2261.28 g/mol. Its IUPAC name is 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-3-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID159476025
Molecular FormulaC116H146ClF7N20O9S4
Molecular Weight2261.28 g/mol
Exact Mass2259.00
IUPAC Name4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-3-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C)c(Cc2cccc(CS(=O)(=O)C(C)(C)C)c2)n1.Cc1cnc(Nc2cc(F)c(N3CCN(C)CC3)c(F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2cc(F)c(N3CCN(C)CC3)c(F)c2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C31H41N5O3S.C29H36F3N5O2S.C28H34ClF2N5O2S.C28H35F2N5O2S/c1-21-16-25(29(37)33-26-12-14-36(6)15-13-26)10-11-27(21)34-30-32-19-22(2)28(35-30)18-23-8-7-9-24(17-23)20-40(38,39)31(3,4)5;1-20-18-33-27(35-25(20)16-21-7-6-8-22(15-21)19-40(38,39)28(2,3)4)34-23-9-10-26(24(17-23)29(30,31)32)37-13-11-36(5)12-14-37;1-18-16-32-27(33-21-14-23(30)26(24(31)15-21)36-10-8-35(5)9-11-36)34-25(18)13-19-6-7-22(29)20(12-19)17-39(37,38)28(2,3)4;1-19-17-31-27(32-22-15-23(29)26(24(30)16-22)35-11-9-34(5)10-12-35)33-25(19)14-20-7-6-8-21(13-20)18-38(36,37)28(2,3)4/h7-11,16-17,19,26H,12-15,18,20H2,1-6H3,(H,33,37)(H,32,34,35);6-10,15,17-18H,11-14,16,19H2,1-5H3,(H,33,34,35);6-7,12,14-16H,8-11,13,17H2,1-5H3,(H,32,33,34);6-8,13,15-17H,9-12,14,18H2,1-5H3,(H,31,32,33)
InChIKeyLWJWFISZEQAMCD-UHFFFAOYSA-N
XLogP20.95
TPSA339.58 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds29
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002261.28
LogP ≤ 520.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-3-methyl-N-(1-methylpiperidin-4-yl)benzamide with MolForge

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Related Compounds

4-[[4-[[4-chloro-3-[(1-methylcyclopropyl)sulfonylmethyl]phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 147532074
4-[[4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-5-methylpyrimidin-2-yl]amino]-2-fluoro-N-(1-methylpiperidin-4-yl)benzamide
CID 148871671
N-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]amino]phenyl]-4-(piperidin-1-ylmethyl)benzamide;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;N-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-4-(piperidin-1-ylmethyl)benzamide;4-(piperidin-1-ylmethyl)-N-[3-[[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]phenyl]benzamide;4-(piperidin-1-ylmethyl)-N-[3-[[4-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]amino]phenyl]benzamide
CID 158293886
N-(1-benzylpiperidin-4-yl)-4-(1,1-difluoroethyl)pyrimidin-2-amine;1-(1-benzylpiperidin-4-yl)-3-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)urea;N-(1-benzylpiperidin-4-yl)-2-phenylbutanamide;1-[[2-[(ethenylsulfonylamino)methyl]phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea;1-[[3-(2-ethenylsulfonylethyl)phenyl]methyl]-1-(1-pentan-2-ylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 158419539
6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-4-[(S)-methylsulfinyl]phenyl]-8-ethyl-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[4-[ethyl(methylidene)-lambda4-sulfanyl]-2-fluorophenyl]-2-[4-(piperidin-3-ylmethyl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-methyl-N-[2-[6-[1-methyl-4-(1-methylpiperidin-4-yl)sulfonylimidazol-2-yl]-7-oxo-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]methanesulfonamide
CID 158862592
6-(2-Chloro-4-cyclopentylsulfinylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-6-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-[(2-methylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 158990049
N-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[(6-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
CID 159047716
4-[[4-[[(1S,2S)-2-(cyclopropanecarbonylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[[(1S,2S)-2-(methanesulfonamido)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(2-methylpropanoylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-N-(1-methylpiperidin-4-yl)-4-[[4-[[(1S,2S)-2-(propanoylamino)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 159224604
N-(4-butylphenyl)-4-(tert-butylsulfinylamino)benzamide;N-(4-butylphenyl)-4-(tert-butylsulfonylamino)benzamide;N-(4-butylphenyl)-5-chloro-6-(propan-2-ylsulfonylamino)pyridine-3-carboxamide;N-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)-4-propylpyrimidine-5-carboxamide;N-(4-butylphenyl)-5-(propan-2-ylsulfonylamino)pyridine-2-carboxamide;N-(4-butylphenyl)-6-(propan-2-ylsulfonylamino)pyridine-3-carboxamide;N-(4-butylphenyl)-2-(propan-2-ylsulfonylamino)-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 159334248
5-acetamido-2-chloro-N-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]benzamide;N-(2-anilinopyrimidin-5-yl)-2-chloro-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-chloro-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-(quinolin-2-ylamino)benzamide;2-chloro-N-[2-[4-(3-pyrrolidin-1-ylpropyl)anilino]pyrimidin-5-yl]-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide;2-methyl-N-[2-(pyridin-3-ylamino)pyrimidin-5-yl]-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]benzamide
CID 159913680
N-[4-[(2-chloroacetyl)amino]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[(4-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;N-[4-[(6-chloro-3-pyridinyl)sulfonylmethyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-[6-(2-oxobut-3-enyl)naphthalen-2-yl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide;4-methyl-N-(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-6-yl)-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
CID 160056397
6-(2-Chloro-4-cyclopentylsulfinylphenyl)-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-[2-chloro-6-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]-8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-8-ethyl-2-(3-fluoro-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfinylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-chloro-4-methylsulfonylphenyl)-8-ethyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 161333086

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-3-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-3-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 159476025) is 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-3-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-3-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-3-methyl-N-(1-methylpiperidin-4-yl)benzamide is Cc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C)c(Cc2cccc(CS(=O)(=O)C(C)(C)C)c2)n1.Cc1cnc(Nc2cc(F)c(N3CCN(C)CC3)c(F)c2)nc1Cc1ccc(Cl)c(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2cc(F)c(N3CCN(C)CC3)c(F)c2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCN(C)CC3)c(C(F)(F)F)c2)nc1Cc1cccc(CS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-3-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is LWJWFISZEQAMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O3S.C29H36F3N5O2S.C28H34ClF2N5O2S.C28H35F2N5O2S/c1-21-16-25(29(37)33-26-12-14-36(6)15-13-26)10-11-27(21)34-30-32-19-22(2)28(35-30)18-23-8-7-9-24(17-23)20-40(38,39)31(3,4)5;1-20-18-33-27(35-25(20)16-21-7-6-8-22(15-21)19-40(38,39)28(2,3)4)34-23-9-10-26(24(17-23)29(30,31)32)37-13-11-36(5)12-14-37;1-18-16-32-27(33-21-14-23(30)26(24(31)15-21)36-10-8-35(5)9-11-36)34-25(18)13-19-6-7-22(29)20(12-19)17-39(37,38)28(2,3)4;1-19-17-31-27(32-22-15-23(29)26(24(30)16-22)35-11-9-34(5)10-12-35)33-25(19)14-20-7-6-8-21(13-20)18-38(36,37)28(2,3)4/h7-11,16-17,19,26H,12-15,18,20H2,1-6H3,(H,33,37)(H,32,34,35);6-10,15,17-18H,11-14,16,19H2,1-5H3,(H,33,34,35);6-7,12,14-16H,8-11,13,17H2,1-5H3,(H,32,33,34);6-8,13,15-17H,9-12,14,18H2,1-5H3,(H,31,32,33).
What are the key properties of 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-3-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-3-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 2261.28 g/mol, XLogP of 20.95, 29 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(tert-butylsulfonylmethyl)-4-chlorophenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-N-[3,5-difluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-methylpyrimidin-2-amine;4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methyl-N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine;4-[[4-[[3-(tert-butylsulfonylmethyl)phenyl]methyl]-5-methylpyrimidin-2-yl]amino]-3-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 159476025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).