N-[(1S,3R)-3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]ethyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide

C216H249Cl6N55O12 — CID 159680243

IUPACN-[(1S,3R)-3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]ethyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)N(C)c1ccc(CC[C@H]2CCC[C@@H](Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-n4cnc5ccccc54)n3)C2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4C(=O)Nc5ccccc54)n3)C2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(CN(C)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(CN[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.Cc1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C33H39ClN6O.C31H35ClN8O2.2C31H37ClN8O.C31H36N8O2.C30H33ClN8O3.C29H32ClN9O2/c1-39(2)17-7-12-32(41)40(3)26-16-15-25(35-20-26)14-13-23-8-6-9-24(18-23)19-31-37-22-29(34)33(38-31)28-21-36-30-11-5-4-10-27(28)30;1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25;1-39(2)15-7-12-29(41)36-22-13-14-23(33-17-22)20-40(3)24-9-6-8-21(16-24)37-31-35-19-27(32)30(38-31)26-18-34-28-11-5-4-10-25(26)28;1-31(36-18-22-12-13-23(17-33-22)37-28(41)11-7-15-40(2)3)14-6-8-21(16-31)38-30-35-20-26(32)29(39-30)25-19-34-27-10-5-4-9-24(25)27;1-20-17-34-31(38-29(20)25-19-33-26-11-5-4-10-24(25)26)37-22-9-6-8-21(16-22)36-30(41)27-14-13-23(18-32-27)35-28(40)12-7-15-39(2)3;1-39(2)14-6-11-25(40)34-20-12-13-24(32-16-20)28(41)35-18-7-5-8-19(15-18)36-30-33-17-22(31)27(38-30)26-21-9-3-4-10-23(21)37-29(26)42;1-38(2)14-6-11-26(40)34-21-12-13-24(31-16-21)28(41)35-19-7-5-8-20(15-19)36-29-32-17-22(30)27(37-29)39-18-33-23-9-3-4-10-25(23)39/h4-5,7,10-12,15-16,20-24,36H,6,8-9,13-14,17-19H2,1-3H3;4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38);4-5,7,10-14,17-19,21,24,34H,6,8-9,15-16,20H2,1-3H3,(H,36,41)(H,35,37,38);4-5,7,9-13,17,19-21,34,36H,6,8,14-16,18H2,1-3H3,(H,37,41)(H,35,38,39);4-5,7,10-14,17-19,21-22,33H,6,8-9,15-16H2,1-3H3,(H,35,40)(H,36,41)(H,34,37,38);3-4,6,9-13,16-19,26H,5,7-8,14-15H2,1-2H3,(H,34,40)(H,35,41)(H,37,42)(H,33,36,38);3-4,6,9-13,16-20H,5,7-8,14-15H2,1-2H3,(H,34,40)(H,35,41)(H,32,36,37)/b12-7+;11-7+;12-7+;11-7+;12-7+;2*11-6+/t23-,24-;20-,31+;21-,24+;21-,31+;21-,22+;18-,19+,26?;19-,20+/m1111000/s1
InChIKeyMVCTWTJEBGBPMG-CANADQGKSA-N
MW4020.46 g/mol
LogP35.66
Rot. Bonds66

About N-[(1S,3R)-3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]ethyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide

N-[(1S,3R)-3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]ethyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide (PubChem CID 159680243) has the molecular formula C216H249Cl6N55O12 and a molecular weight of 4020.46 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]ethyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R)-3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]ethyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide
PubChem CID159680243
Molecular FormulaC216H249Cl6N55O12
Molecular Weight4020.46 g/mol
Exact Mass4014.87
IUPAC NameN-[(1S,3R)-3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]ethyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide
SMILESCN(C)C/C=C/C(=O)N(C)c1ccc(CC[C@H]2CCC[C@@H](Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-n4cnc5ccccc54)n3)C2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4C(=O)Nc5ccccc54)n3)C2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(CN(C)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(CN[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.Cc1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C33H39ClN6O.C31H35ClN8O2.2C31H37ClN8O.C31H36N8O2.C30H33ClN8O3.C29H32ClN9O2/c1-39(2)17-7-12-32(41)40(3)26-16-15-25(35-20-26)14-13-23-8-6-9-24(18-23)19-31-37-22-29(34)33(38-31)28-21-36-30-11-5-4-10-27(28)30;1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25;1-39(2)15-7-12-29(41)36-22-13-14-23(33-17-22)20-40(3)24-9-6-8-21(16-24)37-31-35-19-27(32)30(38-31)26-18-34-28-11-5-4-10-25(26)28;1-31(36-18-22-12-13-23(17-33-22)37-28(41)11-7-15-40(2)3)14-6-8-21(16-31)38-30-35-20-26(32)29(39-30)25-19-34-27-10-5-4-9-24(25)27;1-20-17-34-31(38-29(20)25-19-33-26-11-5-4-10-24(25)26)37-22-9-6-8-21(16-22)36-30(41)27-14-13-23(18-32-27)35-28(40)12-7-15-39(2)3;1-39(2)14-6-11-25(40)34-20-12-13-24(32-16-20)28(41)35-18-7-5-8-19(15-18)36-30-33-17-22(31)27(38-30)26-21-9-3-4-10-23(21)37-29(26)42;1-38(2)14-6-11-26(40)34-21-12-13-24(31-16-21)28(41)35-19-7-5-8-20(15-19)36-29-32-17-22(30)27(37-29)39-18-33-23-9-3-4-10-25(23)39/h4-5,7,10-12,15-16,20-24,36H,6,8-9,13-14,17-19H2,1-3H3;4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38);4-5,7,10-14,17-19,21,24,34H,6,8-9,15-16,20H2,1-3H3,(H,36,41)(H,35,37,38);4-5,7,9-13,17,19-21,34,36H,6,8,14-16,18H2,1-3H3,(H,37,41)(H,35,38,39);4-5,7,10-14,17-19,21-22,33H,6,8-9,15-16H2,1-3H3,(H,35,40)(H,36,41)(H,34,37,38);3-4,6,9-13,16-19,26H,5,7-8,14-15H2,1-2H3,(H,34,40)(H,35,41)(H,37,42)(H,33,36,38);3-4,6,9-13,16-20H,5,7-8,14-15H2,1-2H3,(H,34,40)(H,35,41)(H,32,36,37)/b12-7+;11-7+;12-7+;11-7+;12-7+;2*11-6+/t23-,24-;20-,31+;21-,24+;21-,31+;21-,22+;18-,19+,26?;19-,20+/m1111000/s1
InChIKeyMVCTWTJEBGBPMG-CANADQGKSA-N
XLogP35.66
TPSA818.00 Ų
H-Bond Donors23
H-Bond Acceptors50
Rotatable Bonds66
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004020.46
LogP ≤ 535.66
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1050

Analyze N-[(1S,3R)-3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]ethyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R)-3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]ethyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide?
The IUPAC name of N-[(1S,3R)-3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]ethyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide (CID 159680243) is N-[(1S,3R)-3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]ethyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S,3R)-3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]ethyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1S,3R)-3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]ethyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide is CN(C)C/C=C/C(=O)N(C)c1ccc(CC[C@H]2CCC[C@@H](Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-n4cnc5ccccc54)n3)C2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(C4C(=O)Nc5ccccc54)n3)C2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(CN(C)[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(CN[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.Cc1cnc(N[C@@H]2CCC[C@H](NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1c[nH]c2ccccc12.
What is the InChIKey of N-[(1S,3R)-3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]ethyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide?
The InChIKey is MVCTWTJEBGBPMG-CANADQGKSA-N. The full InChI is InChI=1S/C33H39ClN6O.C31H35ClN8O2.2C31H37ClN8O.C31H36N8O2.C30H33ClN8O3.C29H32ClN9O2/c1-39(2)17-7-12-32(41)40(3)26-16-15-25(35-20-26)14-13-23-8-6-9-24(18-23)19-31-37-22-29(34)33(38-31)28-21-36-30-11-5-4-10-27(28)30;1-31(39-29(42)26-13-12-21(17-33-26)36-27(41)11-7-15-40(2)3)14-6-8-20(16-31)37-30-35-19-24(32)28(38-30)23-18-34-25-10-5-4-9-22(23)25;1-39(2)15-7-12-29(41)36-22-13-14-23(33-17-22)20-40(3)24-9-6-8-21(16-24)37-31-35-19-27(32)30(38-31)26-18-34-28-11-5-4-10-25(26)28;1-31(36-18-22-12-13-23(17-33-22)37-28(41)11-7-15-40(2)3)14-6-8-21(16-31)38-30-35-20-26(32)29(39-30)25-19-34-27-10-5-4-9-24(25)27;1-20-17-34-31(38-29(20)25-19-33-26-11-5-4-10-24(25)26)37-22-9-6-8-21(16-22)36-30(41)27-14-13-23(18-32-27)35-28(40)12-7-15-39(2)3;1-39(2)14-6-11-25(40)34-20-12-13-24(32-16-20)28(41)35-18-7-5-8-19(15-18)36-30-33-17-22(31)27(38-30)26-21-9-3-4-10-23(21)37-29(26)42;1-38(2)14-6-11-26(40)34-21-12-13-24(31-16-21)28(41)35-19-7-5-8-20(15-19)36-29-32-17-22(30)27(37-29)39-18-33-23-9-3-4-10-25(23)39/h4-5,7,10-12,15-16,20-24,36H,6,8-9,13-14,17-19H2,1-3H3;4-5,7,9-13,17-20,34H,6,8,14-16H2,1-3H3,(H,36,41)(H,39,42)(H,35,37,38);4-5,7,10-14,17-19,21,24,34H,6,8-9,15-16,20H2,1-3H3,(H,36,41)(H,35,37,38);4-5,7,9-13,17,19-21,34,36H,6,8,14-16,18H2,1-3H3,(H,37,41)(H,35,38,39);4-5,7,10-14,17-19,21-22,33H,6,8-9,15-16H2,1-3H3,(H,35,40)(H,36,41)(H,34,37,38);3-4,6,9-13,16-19,26H,5,7-8,14-15H2,1-2H3,(H,34,40)(H,35,41)(H,37,42)(H,33,36,38);3-4,6,9-13,16-20H,5,7-8,14-15H2,1-2H3,(H,34,40)(H,35,41)(H,32,36,37)/b12-7+;11-7+;12-7+;11-7+;12-7+;2*11-6+/t23-,24-;20-,31+;21-,24+;21-,31+;21-,22+;18-,19+,26?;19-,20+/m1111000/s1.
What are the key properties of N-[(1S,3R)-3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]ethyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide?
N-[(1S,3R)-3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]ethyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide has a molecular weight of 4020.46 g/mol, XLogP of 35.66, 66 rotatable bonds, 23 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R)-3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-methylamino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;(E)-N-[6-[[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]-4-(dimethylamino)but-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;(E)-N-[6-[2-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]ethyl]-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide;N-[(1S,3R)-3-[[5-chloro-4-(2-oxo-1,3-dihydroindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 159680243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).