(E)-N-[4-[6-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-2-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-1-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide

C279H301Cl9N58O18 — CID 159113360

IUPAC(E)-N-[4-[6-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-2-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-1-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Cc1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)C2CCCC(CNc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)N2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@H](Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(CC(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c1.Cc1cc(C(=O)N2CCCC(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)ccc1NC(=O)/C=C/CN(C)C.Cc1cc(NC(=O)/C=C/CN(C)C)ccc1C(=O)N1CCCC(Cc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/2C32H35ClN6O2.2C31H34ClN7O2.3C31H33ClN6O2.2C30H32ClN7O2/c1-21-16-23(36-30(40)11-7-14-38(2)3)12-13-24(21)32(41)39-15-6-8-22(20-39)17-29-35-19-27(33)31(37-29)26-18-34-28-10-5-4-9-25(26)28;1-21-16-23(12-13-27(21)36-30(40)11-7-14-38(2)3)32(41)39-15-6-8-22(20-39)17-29-35-19-26(33)31(37-29)25-18-34-28-10-5-4-9-24(25)28;1-38(2)15-6-10-28(40)35-22-13-11-21(12-14-22)17-29(41)39-16-5-7-23(20-39)36-31-34-19-26(32)30(37-31)25-18-33-27-9-4-3-8-24(25)27;1-39(2)16-6-11-28(40)37-21-14-12-20(13-15-21)30(41)27-10-5-7-22(36-27)17-34-31-35-19-25(32)29(38-31)24-18-33-26-9-4-3-8-23(24)26;1-37(2)15-6-8-24(39)17-21-11-13-22(14-12-21)30(40)38-16-5-7-23(20-38)35-31-34-19-27(32)29(36-31)26-18-33-28-10-4-3-9-25(26)28;2*1-37(2)15-6-10-29(39)35-23-13-11-22(12-14-23)31(40)38-16-5-7-21(20-38)17-28-34-19-26(32)30(36-28)25-18-33-27-9-4-3-8-24(25)27;2*1-37(2)14-7-13-27(39)34-21-9-5-8-20(16-21)29(40)38-15-6-10-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-12-4-3-11-23(24)26/h2*4-5,7,9-13,16,18-19,22,34H,6,8,14-15,17,20H2,1-3H3,(H,36,40);3-4,6,8-14,18-19,23,33H,5,7,15-17,20H2,1-2H3,(H,35,40)(H,34,36,37);3-4,6,8-9,11-15,18-19,22,27,33,36H,5,7,10,16-17H2,1-2H3,(H,37,40)(H,34,35,38);3-4,6,8-14,18-19,23,33H,5,7,15-17,20H2,1-2H3,(H,34,35,36);2*3-4,6,8-14,18-19,21,33H,5,7,15-17,20H2,1-2H3,(H,35,39);2*3-5,7-9,11-13,16-18,22,32H,6,10,14-15,19H2,1-2H3,(H,34,39)(H,33,35,36)/b2*11-7+;10-6+;11-6+;8-6+;2*10-6+;2*13-7+/t;;;;;2*21-;22-;/m.....101./s1
InChIKeyKETVMSAOCOSSGJ-VOIYEBTPSA-N
MW5073.94 g/mol
LogP47.78
Rot. Bonds76

About (E)-N-[4-[6-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-2-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-1-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[6-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-2-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-1-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 159113360) has the molecular formula C279H301Cl9N58O18 and a molecular weight of 5073.94 g/mol. Its IUPAC name is (E)-N-[4-[6-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-2-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-1-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[6-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-2-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-1-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID159113360
Molecular FormulaC279H301Cl9N58O18
Molecular Weight5073.94 g/mol
Exact Mass5066.16
IUPAC Name(E)-N-[4-[6-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-2-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-1-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Cc1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)C2CCCC(CNc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)N2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@H](Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(CC(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c1.Cc1cc(C(=O)N2CCCC(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)ccc1NC(=O)/C=C/CN(C)C.Cc1cc(NC(=O)/C=C/CN(C)C)ccc1C(=O)N1CCCC(Cc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/2C32H35ClN6O2.2C31H34ClN7O2.3C31H33ClN6O2.2C30H32ClN7O2/c1-21-16-23(36-30(40)11-7-14-38(2)3)12-13-24(21)32(41)39-15-6-8-22(20-39)17-29-35-19-27(33)31(37-29)26-18-34-28-10-5-4-9-25(26)28;1-21-16-23(12-13-27(21)36-30(40)11-7-14-38(2)3)32(41)39-15-6-8-22(20-39)17-29-35-19-26(33)31(37-29)25-18-34-28-10-5-4-9-24(25)28;1-38(2)15-6-10-28(40)35-22-13-11-21(12-14-22)17-29(41)39-16-5-7-23(20-39)36-31-34-19-26(32)30(37-31)25-18-33-27-9-4-3-8-24(25)27;1-39(2)16-6-11-28(40)37-21-14-12-20(13-15-21)30(41)27-10-5-7-22(36-27)17-34-31-35-19-25(32)29(38-31)24-18-33-26-9-4-3-8-23(24)26;1-37(2)15-6-8-24(39)17-21-11-13-22(14-12-21)30(40)38-16-5-7-23(20-38)35-31-34-19-27(32)29(36-31)26-18-33-28-10-4-3-9-25(26)28;2*1-37(2)15-6-10-29(39)35-23-13-11-22(12-14-23)31(40)38-16-5-7-21(20-38)17-28-34-19-26(32)30(36-28)25-18-33-27-9-4-3-8-24(25)27;2*1-37(2)14-7-13-27(39)34-21-9-5-8-20(16-21)29(40)38-15-6-10-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-12-4-3-11-23(24)26/h2*4-5,7,9-13,16,18-19,22,34H,6,8,14-15,17,20H2,1-3H3,(H,36,40);3-4,6,8-14,18-19,23,33H,5,7,15-17,20H2,1-2H3,(H,35,40)(H,34,36,37);3-4,6,8-9,11-15,18-19,22,27,33,36H,5,7,10,16-17H2,1-2H3,(H,37,40)(H,34,35,38);3-4,6,8-14,18-19,23,33H,5,7,15-17,20H2,1-2H3,(H,34,35,36);2*3-4,6,8-14,18-19,21,33H,5,7,15-17,20H2,1-2H3,(H,35,39);2*3-5,7-9,11-13,16-18,22,32H,6,10,14-15,19H2,1-2H3,(H,34,39)(H,33,35,36)/b2*11-7+;10-6+;11-6+;8-6+;2*10-6+;2*13-7+/t;;;;;2*21-;22-;/m.....101./s1
InChIKeyKETVMSAOCOSSGJ-VOIYEBTPSA-N
XLogP47.78
TPSA904.89 Ų
H-Bond Donors23
H-Bond Acceptors51
Rotatable Bonds76
Heavy Atoms364
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005073.94
LogP ≤ 547.78
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1051

Analyze (E)-N-[4-[6-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-2-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-1-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide with MolForge

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What is the IUPAC name of (E)-N-[4-[6-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-2-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-1-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-[6-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-2-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-1-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide (CID 159113360) is (E)-N-[4-[6-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-2-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-1-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-[6-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-2-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-1-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-[6-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-2-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-1-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Cc1ccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)C2CCCC(CNc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)N2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@@H](Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@H](Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(CC(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c1.CN(C)C/C=C/C(=O)Nc1cccc(C(=O)N2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)c1.Cc1cc(C(=O)N2CCCC(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)ccc1NC(=O)/C=C/CN(C)C.Cc1cc(NC(=O)/C=C/CN(C)C)ccc1C(=O)N1CCCC(Cc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of (E)-N-[4-[6-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-2-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-1-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is KETVMSAOCOSSGJ-VOIYEBTPSA-N. The full InChI is InChI=1S/2C32H35ClN6O2.2C31H34ClN7O2.3C31H33ClN6O2.2C30H32ClN7O2/c1-21-16-23(36-30(40)11-7-14-38(2)3)12-13-24(21)32(41)39-15-6-8-22(20-39)17-29-35-19-27(33)31(37-29)26-18-34-28-10-5-4-9-25(26)28;1-21-16-23(12-13-27(21)36-30(40)11-7-14-38(2)3)32(41)39-15-6-8-22(20-39)17-29-35-19-26(33)31(37-29)25-18-34-28-10-5-4-9-24(25)28;1-38(2)15-6-10-28(40)35-22-13-11-21(12-14-22)17-29(41)39-16-5-7-23(20-39)36-31-34-19-26(32)30(37-31)25-18-33-27-9-4-3-8-24(25)27;1-39(2)16-6-11-28(40)37-21-14-12-20(13-15-21)30(41)27-10-5-7-22(36-27)17-34-31-35-19-25(32)29(38-31)24-18-33-26-9-4-3-8-23(24)26;1-37(2)15-6-8-24(39)17-21-11-13-22(14-12-21)30(40)38-16-5-7-23(20-38)35-31-34-19-27(32)29(36-31)26-18-33-28-10-4-3-9-25(26)28;2*1-37(2)15-6-10-29(39)35-23-13-11-22(12-14-23)31(40)38-16-5-7-21(20-38)17-28-34-19-26(32)30(36-28)25-18-33-27-9-4-3-8-24(25)27;2*1-37(2)14-7-13-27(39)34-21-9-5-8-20(16-21)29(40)38-15-6-10-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-12-4-3-11-23(24)26/h2*4-5,7,9-13,16,18-19,22,34H,6,8,14-15,17,20H2,1-3H3,(H,36,40);3-4,6,8-14,18-19,23,33H,5,7,15-17,20H2,1-2H3,(H,35,40)(H,34,36,37);3-4,6,8-9,11-15,18-19,22,27,33,36H,5,7,10,16-17H2,1-2H3,(H,37,40)(H,34,35,38);3-4,6,8-14,18-19,23,33H,5,7,15-17,20H2,1-2H3,(H,34,35,36);2*3-4,6,8-14,18-19,21,33H,5,7,15-17,20H2,1-2H3,(H,35,39);2*3-5,7-9,11-13,16-18,22,32H,6,10,14-15,19H2,1-2H3,(H,34,39)(H,33,35,36)/b2*11-7+;10-6+;11-6+;8-6+;2*10-6+;2*13-7+/t;;;;;2*21-;22-;/m.....101./s1.
What are the key properties of (E)-N-[4-[6-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-2-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-1-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[4-[6-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-2-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-1-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 5073.94 g/mol, XLogP of 47.78, 76 rotatable bonds, 23 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[6-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidine-2-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[3-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-1-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-5-(dimethylamino)pent-3-en-2-one;(E)-N-[4-[2-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxoethyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-2-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]-3-methylphenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide;(E)-N-[4-[(3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 159113360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).