6-(2-cyclohexylethyl)-5-fluoro-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[2-[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]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;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide

C190H217F14N41O15S5 — CID 159657127

IUPAC6-(2-cyclohexylethyl)-5-fluoro-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[2-[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]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;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;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(CCc2ccc(CC(N)=O)cc2)c1F.CCc1ccc(CN(C)c2ncnc(CCc3ccc(CC(N)=O)cc3)c2F)c(OC)c1.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(CCC2CCCCC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(CCC2CCN(S(C)(=O)=O)CC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCC2(O)CCS(=O)(=O)CC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCC2CCC(NS(=O)(=O)C(F)(F)F)CC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCc2ccc(CS(C)(=O)=O)cc2)c1F
InChIInChI=1S/C26H27F4N3OS.C25H27FN4O3.C25H29FN4O2.C24H25FN6O2S.C23H27F4N7O2S.C23H29FN6O2S.C23H28FN5.C21H25FN6O3S/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;1-2-30(14-19-15-32-21-5-3-4-6-22(21)33-19)25-24(26)20(28-16-29-25)12-11-17-7-9-18(10-8-17)13-23(27)31;1-4-17-9-11-20(22(13-17)32-3)15-30(2)25-24(26)21(28-16-29-25)12-10-18-5-7-19(8-6-18)14-23(27)31;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;1-33(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(16-19-9-5-10-20(15-19)29-14-6-13-27-29)23-22(24)21(25-17-26-23)12-11-18-7-3-2-4-8-18;1-27(13-16-4-2-5-17(12-16)28-9-3-8-26-28)20-18(22)19(24-15-25-20)23-14-21(29)6-10-32(30,31)11-7-21/h6-11,14-15,17,21H,1,3-5,12-13,16H2,2H3;3-10,16,19H,2,11-15H2,1H3,(H2,27,31);5-9,11,13,16H,4,10,12,14-15H2,1-3H3,(H2,27,31);3-13,17H,14-16H2,1-2H3,(H,26,27,28);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;5-6,9-10,13-15,17-18H,2-4,7-8,11-12,16H2,1H3;2-5,8-9,12,15,29H,6-7,10-11,13-14H2,1H3,(H,23,24,25)
InChIKeyMSHYJJXRMZYAQF-UHFFFAOYSA-N
MW3741.40 g/mol
LogP29.64
Rot. Bonds68

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

6-(2-cyclohexylethyl)-5-fluoro-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[2-[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]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;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;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 159657127) has the molecular formula C190H217F14N41O15S5 and a molecular weight of 3741.40 g/mol. Its IUPAC name is 6-(2-cyclohexylethyl)-5-fluoro-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[2-[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]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;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;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-(2-cyclohexylethyl)-5-fluoro-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[2-[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]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;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
PubChem CID159657127
Molecular FormulaC190H217F14N41O15S5
Molecular Weight3741.40 g/mol
Exact Mass3738.59
IUPAC Name6-(2-cyclohexylethyl)-5-fluoro-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[2-[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]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;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;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(CCc2ccc(CC(N)=O)cc2)c1F.CCc1ccc(CN(C)c2ncnc(CCc3ccc(CC(N)=O)cc3)c2F)c(OC)c1.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(CCC2CCCCC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(CCC2CCN(S(C)(=O)=O)CC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCC2(O)CCS(=O)(=O)CC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCC2CCC(NS(=O)(=O)C(F)(F)F)CC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCc2ccc(CS(C)(=O)=O)cc2)c1F
InChIInChI=1S/C26H27F4N3OS.C25H27FN4O3.C25H29FN4O2.C24H25FN6O2S.C23H27F4N7O2S.C23H29FN6O2S.C23H28FN5.C21H25FN6O3S/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;1-2-30(14-19-15-32-21-5-3-4-6-22(21)33-19)25-24(26)20(28-16-29-25)12-11-17-7-9-18(10-8-17)13-23(27)31;1-4-17-9-11-20(22(13-17)32-3)15-30(2)25-24(26)21(28-16-29-25)12-10-18-5-7-19(8-6-18)14-23(27)31;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;1-33(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(16-19-9-5-10-20(15-19)29-14-6-13-27-29)23-22(24)21(25-17-26-23)12-11-18-7-3-2-4-8-18;1-27(13-16-4-2-5-17(12-16)28-9-3-8-26-28)20-18(22)19(24-15-25-20)23-14-21(29)6-10-32(30,31)11-7-21/h6-11,14-15,17,21H,1,3-5,12-13,16H2,2H3;3-10,16,19H,2,11-15H2,1H3,(H2,27,31);5-9,11,13,16H,4,10,12,14-15H2,1-3H3,(H2,27,31);3-13,17H,14-16H2,1-2H3,(H,26,27,28);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;5-6,9-10,13-15,17-18H,2-4,7-8,11-12,16H2,1H3;2-5,8-9,12,15,29H,6-7,10-11,13-14H2,1H3,(H,23,24,25)
InChIKeyMSHYJJXRMZYAQF-UHFFFAOYSA-N
XLogP29.64
TPSA660.35 Ų
H-Bond Donors7
H-Bond Acceptors52
Rotatable Bonds68
Heavy Atoms265
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003741.40
LogP ≤ 529.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1052

Computed Properties (RDKit)

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

Analyze 6-(2-cyclohexylethyl)-5-fluoro-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[2-[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]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;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;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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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyclohexylethyl)-5-fluoro-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[2-[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]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;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;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-(2-cyclohexylethyl)-5-fluoro-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[2-[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]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;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide (CID 159657127) is 6-(2-cyclohexylethyl)-5-fluoro-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[2-[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]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;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;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-(2-cyclohexylethyl)-5-fluoro-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[2-[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]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;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;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-(2-cyclohexylethyl)-5-fluoro-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[2-[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]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;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;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(CCc2ccc(CC(N)=O)cc2)c1F.CCc1ccc(CN(C)c2ncnc(CCc3ccc(CC(N)=O)cc3)c2F)c(OC)c1.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(CCC2CCCCC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(CCC2CCN(S(C)(=O)=O)CC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCC2(O)CCS(=O)(=O)CC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCC2CCC(NS(=O)(=O)C(F)(F)F)CC2)c1F.CN(Cc1cccc(-n2cccn2)c1)c1ncnc(NCc2ccc(CS(C)(=O)=O)cc2)c1F.
What is the InChIKey of 6-(2-cyclohexylethyl)-5-fluoro-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[2-[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]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;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;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 MSHYJJXRMZYAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3OS.C25H27FN4O3.C25H29FN4O2.C24H25FN6O2S.C23H27F4N7O2S.C23H29FN6O2S.C23H28FN5.C21H25FN6O3S/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;1-2-30(14-19-15-32-21-5-3-4-6-22(21)33-19)25-24(26)20(28-16-29-25)12-11-17-7-9-18(10-8-17)13-23(27)31;1-4-17-9-11-20(22(13-17)32-3)15-30(2)25-24(26)21(28-16-29-25)12-10-18-5-7-19(8-6-18)14-23(27)31;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;1-33(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(16-19-9-5-10-20(15-19)29-14-6-13-27-29)23-22(24)21(25-17-26-23)12-11-18-7-3-2-4-8-18;1-27(13-16-4-2-5-17(12-16)28-9-3-8-26-28)20-18(22)19(24-15-25-20)23-14-21(29)6-10-32(30,31)11-7-21/h6-11,14-15,17,21H,1,3-5,12-13,16H2,2H3;3-10,16,19H,2,11-15H2,1H3,(H2,27,31);5-9,11,13,16H,4,10,12,14-15H2,1-3H3,(H2,27,31);3-13,17H,14-16H2,1-2H3,(H,26,27,28);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;5-6,9-10,13-15,17-18H,2-4,7-8,11-12,16H2,1H3;2-5,8-9,12,15,29H,6-7,10-11,13-14H2,1H3,(H,23,24,25).
What are the key properties of 6-(2-cyclohexylethyl)-5-fluoro-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[2-[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]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;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;1,1,1-trifluoro-N-[4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide?
6-(2-cyclohexylethyl)-5-fluoro-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[2-[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]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;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;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 3741.40 g/mol, XLogP of 29.64, 68 rotatable bonds, 7 hydrogen bond donors, and 52 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyclohexylethyl)-5-fluoro-N-methyl-N-[(3-pyrazol-1-ylphenyl)methyl]pyrimidin-4-amine;N-cyclopropyl-5-fluoro-6-[3-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]propyl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine;2-[4-[2-[6-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]-5-fluoropyrimidin-4-yl]ethyl]phenyl]acetamide;2-[4-[2-[6-[(4-ethyl-2-methoxyphenyl)methyl-methylamino]-5-fluoropyrimidin-4-yl]ethyl]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;4-[[[5-fluoro-6-[methyl-[(3-pyrazol-1-ylphenyl)methyl]amino]pyrimidin-4-yl]amino]methyl]-1,1-dioxothian-4-ol;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 159657127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).