1-[6-[2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]acetyl]-3-pyridinyl]-3-fluorobut-3-en-2-one;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide

C228H267ClF7N51O11 — CID 158304256

IUPAC1-[6-[2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]acetyl]-3-pyridinyl]-3-fluorobut-3-en-2-one;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide
SMILESC=C(F)C(=O)Cc1ccc(C(=O)C[C@H]2CCC[C@@H](Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.CCc1cnc(N[C@@H]2CCC[C@](C)(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1c(C)[nH]c2ccccc12.CCc1cnc(N[C@@H]2CCC[C@](C)(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1c[nH]c2ccccc12.CCc1cnc(N[C@@H]2CCC[C@](C)(NCc3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1c[nH]c2ccccc12.CCc1cnc(N[C@@H]2CCC[C@](C)(NCc3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1n[nH]c2ccccc12.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(C(F)(F)F)c(C4=CCc5ccccc54)n3)C2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(CN[C@@]2(C)CCC[C@@H](Nc3ncc(C(F)(F)F)c(C4=CCc5ccccc54)n3)C2)nc1
InChIInChI=1S/C34H42N8O2.C33H36F3N7O2.C33H38F3N7O.C33H40N8O2.C33H42N8O.C32H41N9O.C30H28ClFN4O2/c1-6-23-20-36-33(40-31(23)30-22(2)37-27-13-8-7-12-26(27)30)39-24-11-9-17-34(3,19-24)41-32(44)28-16-15-25(21-35-28)38-29(43)14-10-18-42(4)5;1-32(42-30(45)27-15-13-23(19-37-27)39-28(44)11-7-17-43(2)3)16-6-9-22(18-32)40-31-38-20-26(33(34,35)36)29(41-31)25-14-12-21-8-4-5-10-24(21)25;1-32(39-20-24-13-14-25(19-37-24)40-29(44)11-7-17-43(2)3)16-6-9-23(18-32)41-31-38-21-28(33(34,35)36)30(42-31)27-15-12-22-8-4-5-10-26(22)27;1-5-22-19-36-32(39-30(22)26-21-35-27-12-7-6-11-25(26)27)38-23-10-8-16-33(2,18-23)40-31(43)28-15-14-24(20-34-28)37-29(42)13-9-17-41(3)4;1-5-23-19-36-32(40-31(23)28-22-35-29-12-7-6-11-27(28)29)39-24-10-8-16-33(2,18-24)37-21-25-14-15-26(20-34-25)38-30(42)13-9-17-41(3)4;1-5-22-19-34-31(38-29(22)30-26-11-6-7-12-27(26)39-40-30)37-23-10-8-16-32(2,18-23)35-21-24-14-15-25(20-33-24)36-28(42)13-9-17-41(3)4;1-18(32)27(37)13-21-9-10-26(33-15-21)28(38)12-19-5-4-6-20(11-19)14-29-35-17-24(31)30(36-29)23-16-34-25-8-3-2-7-22(23)25/h7-8,10,12-16,20-21,24,37H,6,9,11,17-19H2,1-5H3,(H,38,43)(H,41,44)(H,36,39,40);4-5,7-8,10-11,13-15,19-20,22H,6,9,12,16-18H2,1-3H3,(H,39,44)(H,42,45)(H,38,40,41);4-5,7-8,10-11,13-15,19,21,23,39H,6,9,12,16-18,20H2,1-3H3,(H,40,44)(H,38,41,42);6-7,9,11-15,19-21,23,35H,5,8,10,16-18H2,1-4H3,(H,37,42)(H,40,43)(H,36,38,39);6-7,9,11-15,19-20,22,24,35,37H,5,8,10,16-18,21H2,1-4H3,(H,38,42)(H,36,39,40);6-7,9,11-15,19-20,23,35H,5,8,10,16-18,21H2,1-4H3,(H,36,42)(H,39,40)(H,34,37,38);2-3,7-10,15-17,19-20,34H,1,4-6,11-14H2/b14-10+;2*11-7+;3*13-9+;/t24-,34+;22-,32+;23-,32+;23-,33+;24-,33+;23-,32+;19-,20+/m1111110/s1
InChIKeyGMWPAHLICOIDII-QISDJPCXSA-N
MW4066.43 g/mol
LogP39.36
Rot. Bonds70

About 1-[6-[2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]acetyl]-3-pyridinyl]-3-fluorobut-3-en-2-one;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide

1-[6-[2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]acetyl]-3-pyridinyl]-3-fluorobut-3-en-2-one;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide (PubChem CID 158304256) has the molecular formula C228H267ClF7N51O11 and a molecular weight of 4066.43 g/mol. Its IUPAC name is 1-[6-[2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]acetyl]-3-pyridinyl]-3-fluorobut-3-en-2-one;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide.

Molecular Properties

Compound Name1-[6-[2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]acetyl]-3-pyridinyl]-3-fluorobut-3-en-2-one;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide
PubChem CID158304256
Molecular FormulaC228H267ClF7N51O11
Molecular Weight4066.43 g/mol
Exact Mass4063.15
IUPAC Name1-[6-[2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]acetyl]-3-pyridinyl]-3-fluorobut-3-en-2-one;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide
SMILESC=C(F)C(=O)Cc1ccc(C(=O)C[C@H]2CCC[C@@H](Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.CCc1cnc(N[C@@H]2CCC[C@](C)(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1c(C)[nH]c2ccccc12.CCc1cnc(N[C@@H]2CCC[C@](C)(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1c[nH]c2ccccc12.CCc1cnc(N[C@@H]2CCC[C@](C)(NCc3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1c[nH]c2ccccc12.CCc1cnc(N[C@@H]2CCC[C@](C)(NCc3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1n[nH]c2ccccc12.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(C(F)(F)F)c(C4=CCc5ccccc54)n3)C2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(CN[C@@]2(C)CCC[C@@H](Nc3ncc(C(F)(F)F)c(C4=CCc5ccccc54)n3)C2)nc1
InChIInChI=1S/C34H42N8O2.C33H36F3N7O2.C33H38F3N7O.C33H40N8O2.C33H42N8O.C32H41N9O.C30H28ClFN4O2/c1-6-23-20-36-33(40-31(23)30-22(2)37-27-13-8-7-12-26(27)30)39-24-11-9-17-34(3,19-24)41-32(44)28-16-15-25(21-35-28)38-29(43)14-10-18-42(4)5;1-32(42-30(45)27-15-13-23(19-37-27)39-28(44)11-7-17-43(2)3)16-6-9-22(18-32)40-31-38-20-26(33(34,35)36)29(41-31)25-14-12-21-8-4-5-10-24(21)25;1-32(39-20-24-13-14-25(19-37-24)40-29(44)11-7-17-43(2)3)16-6-9-23(18-32)41-31-38-21-28(33(34,35)36)30(42-31)27-15-12-22-8-4-5-10-26(22)27;1-5-22-19-36-32(39-30(22)26-21-35-27-12-7-6-11-25(26)27)38-23-10-8-16-33(2,18-23)40-31(43)28-15-14-24(20-34-28)37-29(42)13-9-17-41(3)4;1-5-23-19-36-32(40-31(23)28-22-35-29-12-7-6-11-27(28)29)39-24-10-8-16-33(2,18-24)37-21-25-14-15-26(20-34-25)38-30(42)13-9-17-41(3)4;1-5-22-19-34-31(38-29(22)30-26-11-6-7-12-27(26)39-40-30)37-23-10-8-16-32(2,18-23)35-21-24-14-15-25(20-33-24)36-28(42)13-9-17-41(3)4;1-18(32)27(37)13-21-9-10-26(33-15-21)28(38)12-19-5-4-6-20(11-19)14-29-35-17-24(31)30(36-29)23-16-34-25-8-3-2-7-22(23)25/h7-8,10,12-16,20-21,24,37H,6,9,11,17-19H2,1-5H3,(H,38,43)(H,41,44)(H,36,39,40);4-5,7-8,10-11,13-15,19-20,22H,6,9,12,16-18H2,1-3H3,(H,39,44)(H,42,45)(H,38,40,41);4-5,7-8,10-11,13-15,19,21,23,39H,6,9,12,16-18,20H2,1-3H3,(H,40,44)(H,38,41,42);6-7,9,11-15,19-21,23,35H,5,8,10,16-18H2,1-4H3,(H,37,42)(H,40,43)(H,36,38,39);6-7,9,11-15,19-20,22,24,35,37H,5,8,10,16-18,21H2,1-4H3,(H,38,42)(H,36,39,40);6-7,9,11-15,19-20,23,35H,5,8,10,16-18,21H2,1-4H3,(H,36,42)(H,39,40)(H,34,37,38);2-3,7-10,15-17,19-20,34H,1,4-6,11-14H2/b14-10+;2*11-7+;3*13-9+;/t24-,34+;22-,32+;23-,32+;23-,33+;24-,33+;23-,32+;19-,20+/m1111110/s1
InChIKeyGMWPAHLICOIDII-QISDJPCXSA-N
XLogP39.36
TPSA786.28 Ų
H-Bond Donors23
H-Bond Acceptors48
Rotatable Bonds70
Heavy Atoms298
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004066.43
LogP ≤ 539.36
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1048

Analyze 1-[6-[2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]acetyl]-3-pyridinyl]-3-fluorobut-3-en-2-one;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide with MolForge

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What is the IUPAC name of 1-[6-[2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]acetyl]-3-pyridinyl]-3-fluorobut-3-en-2-one;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide?
The IUPAC name of 1-[6-[2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]acetyl]-3-pyridinyl]-3-fluorobut-3-en-2-one;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide (CID 158304256) is 1-[6-[2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]acetyl]-3-pyridinyl]-3-fluorobut-3-en-2-one;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide.
What is the SMILES notation for 1-[6-[2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]acetyl]-3-pyridinyl]-3-fluorobut-3-en-2-one;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide?
The canonical SMILES for 1-[6-[2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]acetyl]-3-pyridinyl]-3-fluorobut-3-en-2-one;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide is C=C(F)C(=O)Cc1ccc(C(=O)C[C@H]2CCC[C@@H](Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1.CCc1cnc(N[C@@H]2CCC[C@](C)(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1c(C)[nH]c2ccccc12.CCc1cnc(N[C@@H]2CCC[C@](C)(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1c[nH]c2ccccc12.CCc1cnc(N[C@@H]2CCC[C@](C)(NCc3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1c[nH]c2ccccc12.CCc1cnc(N[C@@H]2CCC[C@](C)(NCc3ccc(NC(=O)/C=C/CN(C)C)cn3)C2)nc1-c1n[nH]c2ccccc12.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(C(F)(F)F)c(C4=CCc5ccccc54)n3)C2)nc1.CN(C)C/C=C/C(=O)Nc1ccc(CN[C@@]2(C)CCC[C@@H](Nc3ncc(C(F)(F)F)c(C4=CCc5ccccc54)n3)C2)nc1.
What is the InChIKey of 1-[6-[2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]acetyl]-3-pyridinyl]-3-fluorobut-3-en-2-one;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide?
The InChIKey is GMWPAHLICOIDII-QISDJPCXSA-N. The full InChI is InChI=1S/C34H42N8O2.C33H36F3N7O2.C33H38F3N7O.C33H40N8O2.C33H42N8O.C32H41N9O.C30H28ClFN4O2/c1-6-23-20-36-33(40-31(23)30-22(2)37-27-13-8-7-12-26(27)30)39-24-11-9-17-34(3,19-24)41-32(44)28-16-15-25(21-35-28)38-29(43)14-10-18-42(4)5;1-32(42-30(45)27-15-13-23(19-37-27)39-28(44)11-7-17-43(2)3)16-6-9-22(18-32)40-31-38-20-26(33(34,35)36)29(41-31)25-14-12-21-8-4-5-10-24(21)25;1-32(39-20-24-13-14-25(19-37-24)40-29(44)11-7-17-43(2)3)16-6-9-23(18-32)41-31-38-21-28(33(34,35)36)30(42-31)27-15-12-22-8-4-5-10-26(22)27;1-5-22-19-36-32(39-30(22)26-21-35-27-12-7-6-11-25(26)27)38-23-10-8-16-33(2,18-23)40-31(43)28-15-14-24(20-34-28)37-29(42)13-9-17-41(3)4;1-5-23-19-36-32(40-31(23)28-22-35-29-12-7-6-11-27(28)29)39-24-10-8-16-33(2,18-24)37-21-25-14-15-26(20-34-25)38-30(42)13-9-17-41(3)4;1-5-22-19-34-31(38-29(22)30-26-11-6-7-12-27(26)39-40-30)37-23-10-8-16-32(2,18-23)35-21-24-14-15-25(20-33-24)36-28(42)13-9-17-41(3)4;1-18(32)27(37)13-21-9-10-26(33-15-21)28(38)12-19-5-4-6-20(11-19)14-29-35-17-24(31)30(36-29)23-16-34-25-8-3-2-7-22(23)25/h7-8,10,12-16,20-21,24,37H,6,9,11,17-19H2,1-5H3,(H,38,43)(H,41,44)(H,36,39,40);4-5,7-8,10-11,13-15,19-20,22H,6,9,12,16-18H2,1-3H3,(H,39,44)(H,42,45)(H,38,40,41);4-5,7-8,10-11,13-15,19,21,23,39H,6,9,12,16-18,20H2,1-3H3,(H,40,44)(H,38,41,42);6-7,9,11-15,19-21,23,35H,5,8,10,16-18H2,1-4H3,(H,37,42)(H,40,43)(H,36,38,39);6-7,9,11-15,19-20,22,24,35,37H,5,8,10,16-18,21H2,1-4H3,(H,38,42)(H,36,39,40);6-7,9,11-15,19-20,23,35H,5,8,10,16-18,21H2,1-4H3,(H,36,42)(H,39,40)(H,34,37,38);2-3,7-10,15-17,19-20,34H,1,4-6,11-14H2/b14-10+;2*11-7+;3*13-9+;/t24-,34+;22-,32+;23-,32+;23-,33+;24-,33+;23-,32+;19-,20+/m1111110/s1.
What are the key properties of 1-[6-[2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]acetyl]-3-pyridinyl]-3-fluorobut-3-en-2-one;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide?
1-[6-[2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]acetyl]-3-pyridinyl]-3-fluorobut-3-en-2-one;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide has a molecular weight of 4066.43 g/mol, XLogP of 39.36, 70 rotatable bonds, 23 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]acetyl]-3-pyridinyl]-3-fluorobut-3-en-2-one;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[5-ethyl-4-(2-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]pyridine-2-carboxamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[5-ethyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[6-[[[(1S,3R)-3-[[4-(3H-inden-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]amino]methyl]-3-pyridinyl]but-2-enamide is sourced from PubChem (CID 158304256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).