N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide

C227H215Cl3N50O15S — CID 157387956

IUPACN-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide
SMILESCC(C)c1cnc(Nc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ccc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccc5c(ccn5C)c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cccc5c4ccn5C)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)c2)cc1.Cc1ccc(Nc2ncc(C#N)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1.Cc1cnc(Nc2cccc(N(C)C(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C34H35N7O2.C33H30N8O2.C33H33N7O2.2C32H30ClN7O2.C32H29ClN6O2.C31H28N8O3S/c1-22(2)28-20-36-34(40-32(28)29-21-35-30-12-6-5-11-27(29)30)39-26-10-7-9-25(19-26)38-33(43)23-14-16-24(17-15-23)37-31(42)13-8-18-41(3)4;1-21-10-13-25(38-33-36-19-23(18-34)31(40-33)27-20-35-28-8-5-4-7-26(27)28)17-29(21)39-32(43)22-11-14-24(15-12-22)37-30(42)9-6-16-41(2)3;1-22-20-35-33(38-31(22)28-21-34-29-12-6-5-11-27(28)29)37-25-9-7-10-26(19-25)40(4)32(42)23-14-16-24(17-15-23)36-30(41)13-8-18-39(2)3;1-39(2)17-6-11-29(41)35-22-14-12-21(13-15-22)31(42)36-23-7-4-8-24(19-23)37-32-34-20-27(33)30(38-32)26-9-5-10-28-25(26)16-18-40(28)3;1-39(2)16-5-8-29(41)35-24-12-9-21(10-13-24)31(42)36-25-6-4-7-26(19-25)37-32-34-20-27(33)30(38-32)23-11-14-28-22(18-23)15-17-40(28)3;1-39(2)18-6-11-30(40)36-22-14-12-21(13-15-22)32(41)37-24-8-5-7-23(19-24)35-29-17-16-27(33)31(38-29)26-20-34-28-10-4-3-9-25(26)28;1-39(2)16-6-11-29(40)35-22-12-14-25(15-13-22)43(41,42)38-24-8-5-7-23(17-24)36-31-34-19-21(18-32)30(37-31)27-20-33-28-10-4-3-9-26(27)28/h5-17,19-22,35H,18H2,1-4H3,(H,37,42)(H,38,43)(H,36,39,40);4-15,17,19-20,35H,16H2,1-3H3,(H,37,42)(H,39,43)(H,36,38,40);5-17,19-21,34H,18H2,1-4H3,(H,36,41)(H,35,37,38);4-16,18-20H,17H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38);4-15,17-20H,16H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38);3-17,19-20,34H,18H2,1-2H3,(H,35,38)(H,36,40)(H,37,41);3-15,17,19-20,33,38H,16H2,1-2H3,(H,35,40)(H,34,36,37)/b13-8+;9-6+;13-8+;11-6+;8-5+;2*11-6+
InChIKeyBLQPEKAHZRLWLX-MWRVWMCQSA-N
MW4021.98 g/mol
LogP43.38
Rot. Bonds65

About N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide

N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 157387956) has the molecular formula C227H215Cl3N50O15S and a molecular weight of 4021.98 g/mol. Its IUPAC name is N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID157387956
Molecular FormulaC227H215Cl3N50O15S
Molecular Weight4021.98 g/mol
Exact Mass4017.64
IUPAC NameN-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide
SMILESCC(C)c1cnc(Nc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ccc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccc5c(ccn5C)c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cccc5c4ccn5C)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)c2)cc1.Cc1ccc(Nc2ncc(C#N)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1.Cc1cnc(Nc2cccc(N(C)C(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C34H35N7O2.C33H30N8O2.C33H33N7O2.2C32H30ClN7O2.C32H29ClN6O2.C31H28N8O3S/c1-22(2)28-20-36-34(40-32(28)29-21-35-30-12-6-5-11-27(29)30)39-26-10-7-9-25(19-26)38-33(43)23-14-16-24(17-15-23)37-31(42)13-8-18-41(3)4;1-21-10-13-25(38-33-36-19-23(18-34)31(40-33)27-20-35-28-8-5-4-7-26(27)28)17-29(21)39-32(43)22-11-14-24(15-12-22)37-30(42)9-6-16-41(2)3;1-22-20-35-33(38-31(22)28-21-34-29-12-6-5-11-27(28)29)37-25-9-7-10-26(19-25)40(4)32(42)23-14-16-24(17-15-23)36-30(41)13-8-18-39(2)3;1-39(2)17-6-11-29(41)35-22-14-12-21(13-15-22)31(42)36-23-7-4-8-24(19-23)37-32-34-20-27(33)30(38-32)26-9-5-10-28-25(26)16-18-40(28)3;1-39(2)16-5-8-29(41)35-24-12-9-21(10-13-24)31(42)36-25-6-4-7-26(19-25)37-32-34-20-27(33)30(38-32)23-11-14-28-22(18-23)15-17-40(28)3;1-39(2)18-6-11-30(40)36-22-14-12-21(13-15-22)32(41)37-24-8-5-7-23(19-24)35-29-17-16-27(33)31(38-29)26-20-34-28-10-4-3-9-25(26)28;1-39(2)16-6-11-29(40)35-22-12-14-25(15-13-22)43(41,42)38-24-8-5-7-23(17-24)36-31-34-19-21(18-32)30(37-31)27-20-33-28-10-4-3-9-26(27)28/h5-17,19-22,35H,18H2,1-4H3,(H,37,42)(H,38,43)(H,36,39,40);4-15,17,19-20,35H,16H2,1-3H3,(H,37,42)(H,39,43)(H,36,38,40);5-17,19-21,34H,18H2,1-4H3,(H,36,41)(H,35,37,38);4-16,18-20H,17H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38);4-15,17-20H,16H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38);3-17,19-20,34H,18H2,1-2H3,(H,35,38)(H,36,40)(H,37,41);3-15,17,19-20,33,38H,16H2,1-2H3,(H,35,40)(H,34,36,37)/b13-8+;9-6+;13-8+;11-6+;8-5+;2*11-6+
InChIKeyBLQPEKAHZRLWLX-MWRVWMCQSA-N
XLogP43.38
TPSA826.53 Ų
H-Bond Donors25
H-Bond Acceptors46
Rotatable Bonds65
Heavy Atoms296
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004021.98
LogP ≤ 543.38
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1046

Analyze N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide with MolForge

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Related Compounds

(4-aminophenyl)-[3-[[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone;N-[4-[3-[[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]phenyl]-2,2,2-trifluoroacetamide
CID 162144827
4-[4-[[3-[5-chloro-2-[3-[[4-(4-hydroxybut-2-enoylamino)phenyl]sulfonylamino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoylamino]-N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 123280840
N-[3-[[4-[6-[[[4-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[4-(dimethylamino)but-2-enoylamino]benzamide
CID 123332025
(E)-N-[4-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfinamoylphenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 144611450
(E)-N-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;N-[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 144611457
4-[[(E)-4-[[3-[5-chloro-2-[3-[[4-[[(E)-4-hydroxybut-2-enoyl]amino]phenyl]sulfonylamino]anilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl-methylamino]but-2-enoyl]amino]-N-[3-[[5-chloro-4-(1-methylpyrrolo[2,3-b]pyridin-6-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 144611462
4-amino-N-[3-[[6-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-2-pyridinyl]amino]phenyl]benzamide;4-amino-N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]benzamide;ethane
CID 144611468
4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-amino-N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;methane
CID 144611477
N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;ethane
CID 145208043
N-[5-[[5-cyano-4-[6-[[[(E)-4-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 147000580
N-[3-[[4-[6-[[[(E)-4-[4-[[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]-1H-indol-3-yl]-5-cyanopyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
CID 156563836
N-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[(1R,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]benzamide;N-[(1S,3S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]benzamide;N-[(1R,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]benzamide;N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]benzamide;N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]cyclohexyl]-4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]benzamide
CID 157081741

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide (CID 157387956) is N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide is CC(C)c1cnc(Nc2cccc(NC(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ccc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4ccc5c(ccn5C)c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cccc5c4ccn5C)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Nc3ncc(C#N)c(-c4c[nH]c5ccccc45)n3)c2)cc1.Cc1ccc(Nc2ncc(C#N)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1.Cc1cnc(Nc2cccc(N(C)C(=O)c3ccc(NC(=O)/C=C/CN(C)C)cc3)c2)nc1-c1c[nH]c2ccccc12.
What is the InChIKey of N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is BLQPEKAHZRLWLX-MWRVWMCQSA-N. The full InChI is InChI=1S/C34H35N7O2.C33H30N8O2.C33H33N7O2.2C32H30ClN7O2.C32H29ClN6O2.C31H28N8O3S/c1-22(2)28-20-36-34(40-32(28)29-21-35-30-12-6-5-11-27(29)30)39-26-10-7-9-25(19-26)38-33(43)23-14-16-24(17-15-23)37-31(42)13-8-18-41(3)4;1-21-10-13-25(38-33-36-19-23(18-34)31(40-33)27-20-35-28-8-5-4-7-26(27)28)17-29(21)39-32(43)22-11-14-24(15-12-22)37-30(42)9-6-16-41(2)3;1-22-20-35-33(38-31(22)28-21-34-29-12-6-5-11-27(28)29)37-25-9-7-10-26(19-25)40(4)32(42)23-14-16-24(17-15-23)36-30(41)13-8-18-39(2)3;1-39(2)17-6-11-29(41)35-22-14-12-21(13-15-22)31(42)36-23-7-4-8-24(19-23)37-32-34-20-27(33)30(38-32)26-9-5-10-28-25(26)16-18-40(28)3;1-39(2)16-5-8-29(41)35-24-12-9-21(10-13-24)31(42)36-25-6-4-7-26(19-25)37-32-34-20-27(33)30(38-32)23-11-14-28-22(18-23)15-17-40(28)3;1-39(2)18-6-11-30(40)36-22-14-12-21(13-15-22)32(41)37-24-8-5-7-23(19-24)35-29-17-16-27(33)31(38-29)26-20-34-28-10-4-3-9-25(26)28;1-39(2)16-6-11-29(40)35-22-12-14-25(15-13-22)43(41,42)38-24-8-5-7-23(17-24)36-31-34-19-21(18-32)30(37-31)27-20-33-28-10-4-3-9-26(27)28/h5-17,19-22,35H,18H2,1-4H3,(H,37,42)(H,38,43)(H,36,39,40);4-15,17,19-20,35H,16H2,1-3H3,(H,37,42)(H,39,43)(H,36,38,40);5-17,19-21,34H,18H2,1-4H3,(H,36,41)(H,35,37,38);4-16,18-20H,17H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38);4-15,17-20H,16H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38);3-17,19-20,34H,18H2,1-2H3,(H,35,38)(H,36,40)(H,37,41);3-15,17,19-20,33,38H,16H2,1-2H3,(H,35,40)(H,34,36,37)/b13-8+;9-6+;13-8+;11-6+;8-5+;2*11-6+.
What are the key properties of N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide?
N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 4021.98 g/mol, XLogP of 43.38, 65 rotatable bonds, 25 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-6-(1H-indol-3-yl)-2-pyridinyl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-4-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-5-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;(E)-N-[4-[[3-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]sulfamoyl]phenyl]-4-(dimethylamino)but-2-enamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]phenyl]-N-methylbenzamide;4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(1H-indol-3-yl)-5-propan-2-ylpyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 157387956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).