6-N-(cyclohexylmethyl)-5-fluoro-4-N-methyl-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[[[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;5-fluoro-N-methyl-6-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide

C142H161F12N33O10S4 — CID 159900054

IUPAC6-N-(cyclohexylmethyl)-5-fluoro-4-N-methyl-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[[[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;5-fluoro-N-methyl-6-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
SMILESC=S(C)(=O)c1ccc(CCCc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)cc1.CCN(CC1COc2ccccc2O1)c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(CCC2CCN(S(C)(=O)=O)CC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCC2CCC(NS(=O)(=O)C(F)(F)F)CC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCC2CCCCC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCc2ccc(CS(C)(=O)=O)cc2)c1F
InChIInChI=1S/C26H27F4N3OS.C24H25FN6O2S.C24H26FN5O3.C23H27F4N7O2S.C23H29FN6O2S.C22H27FN6/c1-35(2,34)22-14-8-18(9-15-22)4-3-5-23-24(27)25(32-17-31-23)33(21-12-13-21)16-19-6-10-20(11-7-19)26(28,29)30;1-30(15-20-5-3-6-21(13-20)31-12-4-11-29-31)24-22(25)23(27-17-28-24)26-14-18-7-9-19(10-8-18)16-34(2,32)33;1-2-30(13-18-14-32-19-5-3-4-6-20(19)33-18)24-22(25)23(28-15-29-24)27-12-17-9-7-16(8-10-17)11-21(26)31;1-33(14-17-4-2-5-19(12-17)34-11-3-10-31-34)22-20(24)21(29-15-30-22)28-13-16-6-8-18(9-7-16)32-37(35,36)23(25,26)27;1-28(16-19-5-3-6-20(15-19)30-12-4-11-27-30)23-22(24)21(25-17-26-23)8-7-18-9-13-29(14-10-18)33(2,31)32;1-28(15-18-9-5-10-19(13-18)29-12-6-11-27-29)22-20(23)21(25-16-26-22)24-14-17-7-3-2-4-8-17/h6-11,14-15,17,21H,1,3-5,12-13,16H2,2H3;3-13,17H,14-16H2,1-2H3,(H,26,27,28);3-10,15,18H,2,11-14H2,1H3,(H2,26,31)(H,27,28,29);2-5,10-12,15-16,18,32H,6-9,13-14H2,1H3,(H,28,29,30);3-6,11-12,15,17-18H,7-10,13-14,16H2,1-2H3;5-6,9-13,16-17H,2-4,7-8,14-15H2,1H3,(H,24,25,26)
InChIKeyNVVKZVWJFMGPMV-UHFFFAOYSA-N
MW2846.31 g/mol
LogP23.52
Rot. Bonds51

About 6-N-(cyclohexylmethyl)-5-fluoro-4-N-methyl-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[[[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;5-fluoro-N-methyl-6-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide

6-N-(cyclohexylmethyl)-5-fluoro-4-N-methyl-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[[[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;5-fluoro-N-methyl-6-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide (PubChem CID 159900054) has the molecular formula C142H161F12N33O10S4 and a molecular weight of 2846.31 g/mol. Its IUPAC name is 6-N-(cyclohexylmethyl)-5-fluoro-4-N-methyl-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[[[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;5-fluoro-N-methyl-6-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound Name6-N-(cyclohexylmethyl)-5-fluoro-4-N-methyl-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[[[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;5-fluoro-N-methyl-6-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
PubChem CID159900054
Molecular FormulaC142H161F12N33O10S4
Molecular Weight2846.31 g/mol
Exact Mass2844.18
IUPAC Name6-N-(cyclohexylmethyl)-5-fluoro-4-N-methyl-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[[[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;5-fluoro-N-methyl-6-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
SMILESC=S(C)(=O)c1ccc(CCCc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)cc1.CCN(CC1COc2ccccc2O1)c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(CCC2CCN(S(C)(=O)=O)CC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCC2CCC(NS(=O)(=O)C(F)(F)F)CC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCC2CCCCC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCc2ccc(CS(C)(=O)=O)cc2)c1F
InChIInChI=1S/C26H27F4N3OS.C24H25FN6O2S.C24H26FN5O3.C23H27F4N7O2S.C23H29FN6O2S.C22H27FN6/c1-35(2,34)22-14-8-18(9-15-22)4-3-5-23-24(27)25(32-17-31-23)33(21-12-13-21)16-19-6-10-20(11-7-19)26(28,29)30;1-30(15-20-5-3-6-21(13-20)31-12-4-11-29-31)24-22(25)23(27-17-28-24)26-14-18-7-9-19(10-8-18)16-34(2,32)33;1-2-30(13-18-14-32-19-5-3-4-6-20(19)33-18)24-22(25)23(28-15-29-24)27-12-17-9-7-16(8-10-17)11-21(26)31;1-33(14-17-4-2-5-19(12-17)34-11-3-10-31-34)22-20(24)21(29-15-30-22)28-13-16-6-8-18(9-7-16)32-37(35,36)23(25,26)27;1-28(16-19-5-3-6-20(15-19)30-12-4-11-27-30)23-22(24)21(25-17-26-23)8-7-18-9-13-29(14-10-18)33(2,31)32;1-28(15-18-9-5-10-19(13-18)29-12-6-11-27-29)22-20(23)21(25-16-26-22)24-14-17-7-3-2-4-8-17/h6-11,14-15,17,21H,1,3-5,12-13,16H2,2H3;3-13,17H,14-16H2,1-2H3,(H,26,27,28);3-10,15,18H,2,11-14H2,1H3,(H2,26,31)(H,27,28,29);2-5,10-12,15-16,18,32H,6-9,13-14H2,1H3,(H,28,29,30);3-6,11-12,15,17-18H,7-10,13-14,16H2,1-2H3;5-6,9-13,16-17H,2-4,7-8,14-15H2,1H3,(H,24,25,26)
InChIKeyNVVKZVWJFMGPMV-UHFFFAOYSA-N
XLogP23.52
TPSA489.83 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds51
Heavy Atoms201
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002846.31
LogP ≤ 523.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze 6-N-(cyclohexylmethyl)-5-fluoro-4-N-methyl-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[[[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;5-fluoro-N-methyl-6-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide with MolForge

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Related Compounds

6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]-2-(4-morpholin-2-ylanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-lambda6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
CID 159292998
CID 159657127
CID 159657127
8-(Cyclopropylmethyl)-6-[3,5-dimethyl-1-[methylidene-oxo-(2,2,2-trifluoroethyl)-lambda6-sulfanyl]pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfinyl]-2-methylphenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-phenyl-lambda6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(methylidene-oxo-pyridin-4-yl-lambda6-sulfanyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen;dihydrate
CID 160180612
1-[4-[[[6-[(2,4-dimethylphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]propan-2-one;2-[4-[[[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[(4-methylsulfonylphenyl)methyl]-4-N-[(4-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;4-[[[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]benzenesulfonamide;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;4-[2-[5-fluoro-6-[methyl-[(4-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]ethyl]-N-(2-methoxyethyl)benzenesulfonamide
CID 158622875
2-Tert-butyl-4-propan-2-ylpyridine;2-cyclopropyl-4-propan-2-ylpyrimidine;2-ethyl-4-propan-2-ylpyrimidine;1-fluoro-2-methyl-4-propan-2-ylbenzene;2-fluoro-1-methyl-4-propan-2-ylbenzene;2-(2-fluoro-5-propan-2-ylanilino)ethanol;2-(2-fluoro-5-propan-2-ylphenoxy)ethanol;3-(2-fluoro-5-propan-2-ylphenyl)-1,3-oxazolidin-2-one;2-(methoxymethyl)-4-propan-2-ylpyridine;1-methyl-4-propan-2-ylbenzene;1-methyl-3-propan-2-ylpyrazole;tris(2-methyl-4-propan-2-ylpyrimidine);1-(4-propan-2-ylphenyl)pyrrolidin-2-one;1-propan-2-yl-4-propan-2-ylsulfonylbenzene
CID 159531813
6-[2-(Benzenesulfonyl)-4-methylphenyl]-8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[1-[2-(dimethylamino)ethylsulfonyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-propan-2-yl-lambda6-sulfanyl)-2-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(2-methoxyethylsulfinyl)phenyl]-2-[4-(oxan-2-yl)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 159693549
8-(Cyclopropylmethyl)-6-[1-(ethyl-methylidene-oxo-lambda6-sulfanyl)-3,5-dimethylpyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrido[2,3-d]pyrimidin-7-one;6-[4-[2-(dimethylamino)ethylsulfinyl]-2-methylphenyl]-2-[4-(4-methylmorpholin-2-yl)anilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-phenyl-lambda6-sulfanyl)-2-pyridinyl]-2-(4-piperidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(methylidene-oxo-pyridin-4-yl-lambda6-sulfanyl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 160316027
6-(1-cyclopropylsulfonyl-3,5-dimethylpyrazol-4-yl)-8-[(2-methylphenyl)methyl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[6-[2-fluoro-4-(methyl-methylidene-oxo-lambda6-sulfanyl)phenyl]-2-[4-(oxan-2-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide;6-[3-methyl-5-[methylidene-(1-methylpiperidin-4-yl)-oxo-lambda6-sulfanyl]-2-pyridinyl]-8-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
CID 161758687
6-[2-(Benzenesulfonyl)-4-methylphenyl]-8-cyclopentyl-2-[4-(1-methylpiperidin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-(cyclopropylmethyl)-6-[1-[2-(dimethylamino)ethylsulfonyl]-3,5-dimethylpyrazol-4-yl]-2-[4-(1-methylpiperidin-3-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-ethyl-6-[3-methyl-5-(methylidene-oxo-propan-2-yl-lambda6-sulfanyl)-2-pyridinyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(2-methoxyethylsulfinyl)phenyl]-2-(4-morpholin-2-ylanilino)-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one;molecular hydrogen
CID 161997216

Frequently Asked Questions

What is the IUPAC name of 6-N-(cyclohexylmethyl)-5-fluoro-4-N-methyl-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[[[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;5-fluoro-N-methyl-6-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?
The IUPAC name of 6-N-(cyclohexylmethyl)-5-fluoro-4-N-methyl-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[[[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;5-fluoro-N-methyl-6-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide (CID 159900054) is 6-N-(cyclohexylmethyl)-5-fluoro-4-N-methyl-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[[[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;5-fluoro-N-methyl-6-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide.
What is the SMILES notation for 6-N-(cyclohexylmethyl)-5-fluoro-4-N-methyl-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[[[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;5-fluoro-N-methyl-6-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?
The canonical SMILES for 6-N-(cyclohexylmethyl)-5-fluoro-4-N-methyl-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[[[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;5-fluoro-N-methyl-6-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide is C=S(C)(=O)c1ccc(CCCc2ncnc(N(Cc3ccc(C(F)(F)F)cc3)C3CC3)c2F)cc1.CCN(CC1COc2ccccc2O1)c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(CCC2CCN(S(C)(=O)=O)CC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCC2CCC(NS(=O)(=O)C(F)(F)F)CC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCC2CCCCC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCc2ccc(CS(C)(=O)=O)cc2)c1F.
What is the InChIKey of 6-N-(cyclohexylmethyl)-5-fluoro-4-N-methyl-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[[[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;5-fluoro-N-methyl-6-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?
The InChIKey is NVVKZVWJFMGPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3OS.C24H25FN6O2S.C24H26FN5O3.C23H27F4N7O2S.C23H29FN6O2S.C22H27FN6/c1-35(2,34)22-14-8-18(9-15-22)4-3-5-23-24(27)25(32-17-31-23)33(21-12-13-21)16-19-6-10-20(11-7-19)26(28,29)30;1-30(15-20-5-3-6-21(13-20)31-12-4-11-29-31)24-22(25)23(27-17-28-24)26-14-18-7-9-19(10-8-18)16-34(2,32)33;1-2-30(13-18-14-32-19-5-3-4-6-20(19)33-18)24-22(25)23(28-15-29-24)27-12-17-9-7-16(8-10-17)11-21(26)31;1-33(14-17-4-2-5-19(12-17)34-11-3-10-31-34)22-20(24)21(29-15-30-22)28-13-16-6-8-18(9-7-16)32-37(35,36)23(25,26)27;1-28(16-19-5-3-6-20(15-19)30-12-4-11-27-30)23-22(24)21(25-17-26-23)8-7-18-9-13-29(14-10-18)33(2,31)32;1-28(15-18-9-5-10-19(13-18)29-12-6-11-27-29)22-20(23)21(25-16-26-22)24-14-17-7-3-2-4-8-17/h6-11,14-15,17,21H,1,3-5,12-13,16H2,2H3;3-13,17H,14-16H2,1-2H3,(H,26,27,28);3-10,15,18H,2,11-14H2,1H3,(H2,26,31)(H,27,28,29);2-5,10-12,15-16,18,32H,6-9,13-14H2,1H3,(H,28,29,30);3-6,11-12,15,17-18H,7-10,13-14,16H2,1-2H3;5-6,9-13,16-17H,2-4,7-8,14-15H2,1H3,(H,24,25,26).
What are the key properties of 6-N-(cyclohexylmethyl)-5-fluoro-4-N-methyl-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[[[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;5-fluoro-N-methyl-6-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?
6-N-(cyclohexylmethyl)-5-fluoro-4-N-methyl-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[[[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;5-fluoro-N-methyl-6-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide has a molecular weight of 2846.31 g/mol, XLogP of 23.52, 51 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(cyclohexylmethyl)-5-fluoro-4-N-methyl-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[[[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;5-fluoro-4-N-methyl-6-N-[[4-(methylsulfonylmethyl)phenyl]methyl]-4-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidine-4,6-diamine;5-fluoro-N-methyl-6-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 159900054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).