4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C142H181F16N35O15S5 — CID 159346195

IUPAC4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(F)c(C3CCN(C)CC3)c3c2O[C@H](C)C3)ncc1C(F)(F)F.CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2ccc(C3CCN(C)CC3)c3c2O[C@H](C)C3)ncc1C(F)(F)F.Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C)CC1)CCC(C)O2.Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)CC(C)C)n2)c2c(c1C1CCN(C)CC1)C[C@@H](C)O2.Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C4CC4)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C)CC1)C[C@@H](C)O2
InChIInChI=1S/C30H38F3N7O3S.2C29H38F3N7O3S.C27H33F4N7O3S.C27H34F3N7O3S/c1-16(2)44(41,42)28-24(15-40(38-28)20-6-7-20)35-27-22(30(31,32)33)14-34-29(37-27)36-23-12-17(3)25(19-8-10-39(5)11-9-19)21-13-18(4)43-26(21)23;1-16(2)15-43(40,41)27-23(14-39(6)37-27)34-26-21(29(30,31)32)13-33-28(36-26)35-22-11-17(3)24(19-7-9-38(5)10-8-19)20-12-18(4)42-25(20)22;1-16(2)43(40,41)27-23(15-39(6)37-27)34-26-21(29(30,31)32)14-33-28(36-26)35-22-13-17(3)24(19-9-11-38(5)12-10-19)20-8-7-18(4)42-25(20)22;1-14(2)42(39,40)25-21(13-38(5)36-25)33-24-18(27(29,30)31)12-32-26(35-24)34-20-11-19(28)22(16-6-8-37(4)9-7-16)17-10-15(3)41-23(17)20;1-15(2)41(38,39)25-22(14-37(5)35-25)32-24-20(27(28,29)30)13-31-26(34-24)33-21-7-6-18(17-8-10-36(4)11-9-17)19-12-16(3)40-23(19)21/h12,14-16,18-20H,6-11,13H2,1-5H3,(H2,34,35,36,37);11,13-14,16,18-19H,7-10,12,15H2,1-6H3,(H2,33,34,35,36);13-16,18-19H,7-12H2,1-6H3,(H2,33,34,35,36);11-16H,6-10H2,1-5H3,(H2,32,33,34,35);6-7,13-17H,8-12H2,1-5H3,(H2,31,32,33,34)/t2*18-;;15-;16-/m11.11/s1
InChIKeyLGTIMAKPXFWIFG-JNAHCVTASA-N
MW3082.54 g/mol
LogP27.65
Rot. Bonds37

About 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 159346195) has the molecular formula C142H181F16N35O15S5 and a molecular weight of 3082.54 g/mol. Its IUPAC name is 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID159346195
Molecular FormulaC142H181F16N35O15S5
Molecular Weight3082.54 g/mol
Exact Mass3080.28
IUPAC Name4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(F)c(C3CCN(C)CC3)c3c2O[C@H](C)C3)ncc1C(F)(F)F.CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2ccc(C3CCN(C)CC3)c3c2O[C@H](C)C3)ncc1C(F)(F)F.Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C)CC1)CCC(C)O2.Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)CC(C)C)n2)c2c(c1C1CCN(C)CC1)C[C@@H](C)O2.Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C4CC4)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C)CC1)C[C@@H](C)O2
InChIInChI=1S/C30H38F3N7O3S.2C29H38F3N7O3S.C27H33F4N7O3S.C27H34F3N7O3S/c1-16(2)44(41,42)28-24(15-40(38-28)20-6-7-20)35-27-22(30(31,32)33)14-34-29(37-27)36-23-12-17(3)25(19-8-10-39(5)11-9-19)21-13-18(4)43-26(21)23;1-16(2)15-43(40,41)27-23(14-39(6)37-27)34-26-21(29(30,31)32)13-33-28(36-26)35-22-11-17(3)24(19-7-9-38(5)10-8-19)20-12-18(4)42-25(20)22;1-16(2)43(40,41)27-23(15-39(6)37-27)34-26-21(29(30,31)32)14-33-28(36-26)35-22-13-17(3)24(19-9-11-38(5)12-10-19)20-8-7-18(4)42-25(20)22;1-14(2)42(39,40)25-21(13-38(5)36-25)33-24-18(27(29,30)31)12-32-26(35-24)34-20-11-19(28)22(16-6-8-37(4)9-7-16)17-10-15(3)41-23(17)20;1-15(2)41(38,39)25-22(14-37(5)35-25)32-24-20(27(28,29)30)13-31-26(34-24)33-21-7-6-18(17-8-10-36(4)11-9-17)19-12-16(3)40-23(19)21/h12,14-16,18-20H,6-11,13H2,1-5H3,(H2,34,35,36,37);11,13-14,16,18-19H,7-10,12,15H2,1-6H3,(H2,33,34,35,36);13-16,18-19H,7-12H2,1-6H3,(H2,33,34,35,36);11-16H,6-10H2,1-5H3,(H2,32,33,34,35);6-7,13-17H,8-12H2,1-5H3,(H2,31,32,33,34)/t2*18-;;15-;16-/m11.11/s1
InChIKeyLGTIMAKPXFWIFG-JNAHCVTASA-N
XLogP27.65
TPSA571.35 Ų
H-Bond Donors10
H-Bond Acceptors50
Rotatable Bonds37
Heavy Atoms213
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003082.54
LogP ≤ 527.65
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1050

Analyze 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

(R)-N2-(2,5-Dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydrobenzofuran-7-yl)-N4-(3-(isopropylsulfonyl)-1-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 138583806
2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 138583808
2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 138583824
2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 138583831
2-[4-[(2R)-2,5-dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-1-yl]ethanol
CID 138583834
4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 138583839
2-N-[(2R)-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 138583848
2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 138597165
4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-piperidin-4-yl-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 138597255
tert-butyl 4-[(2R)-7-[[4-[(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,5-dimethyl-2,3-dihydro-1-benzofuran-4-yl]piperidine-1-carboxylate
CID 138597256
4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 139327994
2-[4-[2,5-Dimethyl-7-[[4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2,3-dihydro-1-benzofuran-4-yl]piperidin-1-yl]ethanol
CID 139327996

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 159346195) is 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(F)c(C3CCN(C)CC3)c3c2O[C@H](C)C3)ncc1C(F)(F)F.CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2ccc(C3CCN(C)CC3)c3c2O[C@H](C)C3)ncc1C(F)(F)F.Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C)CC1)CCC(C)O2.Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C)nc3S(=O)(=O)CC(C)C)n2)c2c(c1C1CCN(C)CC1)C[C@@H](C)O2.Cc1cc(Nc2ncc(C(F)(F)F)c(Nc3cn(C4CC4)nc3S(=O)(=O)C(C)C)n2)c2c(c1C1CCN(C)CC1)C[C@@H](C)O2.
What is the InChIKey of 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is LGTIMAKPXFWIFG-JNAHCVTASA-N. The full InChI is InChI=1S/C30H38F3N7O3S.2C29H38F3N7O3S.C27H33F4N7O3S.C27H34F3N7O3S/c1-16(2)44(41,42)28-24(15-40(38-28)20-6-7-20)35-27-22(30(31,32)33)14-34-29(37-27)36-23-12-17(3)25(19-8-10-39(5)11-9-19)21-13-18(4)43-26(21)23;1-16(2)15-43(40,41)27-23(14-39(6)37-27)34-26-21(29(30,31)32)13-33-28(36-26)35-22-11-17(3)24(19-7-9-38(5)10-8-19)20-12-18(4)42-25(20)22;1-16(2)43(40,41)27-23(15-39(6)37-27)34-26-21(29(30,31)32)14-33-28(36-26)35-22-13-17(3)24(19-9-11-38(5)12-10-19)20-8-7-18(4)42-25(20)22;1-14(2)42(39,40)25-21(13-38(5)36-25)33-24-18(27(29,30)31)12-32-26(35-24)34-20-11-19(28)22(16-6-8-37(4)9-7-16)17-10-15(3)41-23(17)20;1-15(2)41(38,39)25-22(14-37(5)35-25)32-24-20(27(28,29)30)13-31-26(34-24)33-21-7-6-18(17-8-10-36(4)11-9-17)19-12-16(3)40-23(19)21/h12,14-16,18-20H,6-11,13H2,1-5H3,(H2,34,35,36,37);11,13-14,16,18-19H,7-10,12,15H2,1-6H3,(H2,33,34,35,36);13-16,18-19H,7-12H2,1-6H3,(H2,33,34,35,36);11-16H,6-10H2,1-5H3,(H2,32,33,34,35);6-7,13-17H,8-12H2,1-5H3,(H2,31,32,33,34)/t2*18-;;15-;16-/m11.11/s1.
What are the key properties of 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 3082.54 g/mol, XLogP of 27.65, 37 rotatable bonds, 10 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-cyclopropyl-3-propan-2-ylsulfonylpyrazol-4-yl)-2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2,5-dimethyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-[1-methyl-3-(2-methylpropylsulfonyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[2,6-dimethyl-5-(1-methylpiperidin-4-yl)-3,4-dihydro-2H-chromen-8-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-5-fluoro-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine;2-N-[(2R)-2-methyl-4-(1-methylpiperidin-4-yl)-2,3-dihydro-1-benzofuran-7-yl]-4-N-(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 159346195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).