N-[3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-chloro-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-6-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

C258H236Cl8N50O16 — CID 157093604

IUPACN-[3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-chloro-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-6-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(C4CC4)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4ccc5[nH]ccc5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4ccc5cc[nH]c5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cccc5[nH]ccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cn(C)c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cnc5[nH]ccc5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-n4cnc5ccccc54)n3)c2)cc1
InChIInChI=1S/C35H34N6O2.C33H31ClN6O2.C32H28Cl2N6O2.3C32H29ClN6O2.2C31H28ClN7O2/c1-41(2)18-6-11-33(42)38-26-16-14-25(15-17-26)35(43)39-27-8-5-7-23(19-27)20-32-37-21-29(24-12-13-24)34(40-32)30-22-36-31-10-4-3-9-28(30)31;1-39(2)17-7-12-31(41)36-24-15-13-23(14-16-24)33(42)37-25-9-6-8-22(18-25)19-30-35-20-28(34)32(38-30)27-21-40(3)29-11-5-4-10-26(27)29;1-40(2)15-5-8-30(41)37-22-11-9-20(10-12-22)32(42)38-23-13-14-26(33)21(16-23)17-29-36-19-27(34)31(39-29)25-18-35-28-7-4-3-6-24(25)28;1-39(2)17-5-10-30(40)36-23-13-11-22(12-14-23)32(41)37-24-7-3-6-21(18-24)19-29-35-20-27(33)31(38-29)26-8-4-9-28-25(26)15-16-34-28;1-39(2)16-4-7-30(40)36-25-11-8-22(9-12-25)32(41)37-26-6-3-5-21(17-26)18-29-35-20-27(33)31(38-29)24-10-13-28-23(19-24)14-15-34-28;1-39(2)16-4-7-30(40)36-25-12-10-23(11-13-25)32(41)37-26-6-3-5-21(17-26)18-29-35-20-27(33)31(38-29)24-9-8-22-14-15-34-28(22)19-24;1-39(2)14-4-7-28(40)36-24-10-8-21(9-11-24)31(41)37-25-6-3-5-20(15-25)16-27-34-19-26(32)29(38-27)23-17-22-12-13-33-30(22)35-18-23;1-38(2)16-6-11-29(40)35-23-14-12-22(13-15-23)31(41)36-24-8-5-7-21(17-24)18-28-33-19-25(32)30(37-28)39-20-34-26-9-3-4-10-27(26)39/h3-11,14-17,19,21-22,24,36H,12-13,18,20H2,1-2H3,(H,38,42)(H,39,43);4-16,18,20-21H,17,19H2,1-3H3,(H,36,41)(H,37,42);3-14,16,18-19,35H,15,17H2,1-2H3,(H,37,41)(H,38,42);3-16,18,20,34H,17,19H2,1-2H3,(H,36,40)(H,37,41);2*3-15,17,19-20,34H,16,18H2,1-2H3,(H,36,40)(H,37,41);3-13,15,17-19H,14,16H2,1-2H3,(H,33,35)(H,36,40)(H,37,41);3-15,17,19-20H,16,18H2,1-2H3,(H,35,40)(H,36,41)/b11-6+;12-7+;8-5+;10-5+;3*7-4+;11-6+
InChIKeyAEYGVHRBPKARNY-ZLSCATBJSA-N
MW4576.68 g/mol
LogP48.90
Rot. Bonds73

About N-[3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-chloro-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-6-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

N-[3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-chloro-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-6-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 157093604) has the molecular formula C258H236Cl8N50O16 and a molecular weight of 4576.68 g/mol. Its IUPAC name is N-[3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-chloro-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-6-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-[3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-chloro-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-6-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
PubChem CID157093604
Molecular FormulaC258H236Cl8N50O16
Molecular Weight4576.68 g/mol
Exact Mass4569.67
IUPAC NameN-[3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-chloro-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-6-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(C4CC4)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4ccc5[nH]ccc5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4ccc5cc[nH]c5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cccc5[nH]ccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cn(C)c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cnc5[nH]ccc5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-n4cnc5ccccc54)n3)c2)cc1
InChIInChI=1S/C35H34N6O2.C33H31ClN6O2.C32H28Cl2N6O2.3C32H29ClN6O2.2C31H28ClN7O2/c1-41(2)18-6-11-33(42)38-26-16-14-25(15-17-26)35(43)39-27-8-5-7-23(19-27)20-32-37-21-29(24-12-13-24)34(40-32)30-22-36-31-10-4-3-9-28(30)31;1-39(2)17-7-12-31(41)36-24-15-13-23(14-16-24)33(42)37-25-9-6-8-22(18-25)19-30-35-20-28(34)32(38-30)27-21-40(3)29-11-5-4-10-26(27)29;1-40(2)15-5-8-30(41)37-22-11-9-20(10-12-22)32(42)38-23-13-14-26(33)21(16-23)17-29-36-19-27(34)31(39-29)25-18-35-28-7-4-3-6-24(25)28;1-39(2)17-5-10-30(40)36-23-13-11-22(12-14-23)32(41)37-24-7-3-6-21(18-24)19-29-35-20-27(33)31(38-29)26-8-4-9-28-25(26)15-16-34-28;1-39(2)16-4-7-30(40)36-25-11-8-22(9-12-25)32(41)37-26-6-3-5-21(17-26)18-29-35-20-27(33)31(38-29)24-10-13-28-23(19-24)14-15-34-28;1-39(2)16-4-7-30(40)36-25-12-10-23(11-13-25)32(41)37-26-6-3-5-21(17-26)18-29-35-20-27(33)31(38-29)24-9-8-22-14-15-34-28(22)19-24;1-39(2)14-4-7-28(40)36-24-10-8-21(9-11-24)31(41)37-25-6-3-5-20(15-25)16-27-34-19-26(32)29(38-27)23-17-22-12-13-33-30(22)35-18-23;1-38(2)16-6-11-29(40)35-23-14-12-22(13-15-23)31(41)36-24-8-5-7-21(17-24)18-28-33-19-25(32)30(37-28)39-20-34-26-9-3-4-10-27(26)39/h3-11,14-17,19,21-22,24,36H,12-13,18,20H2,1-2H3,(H,38,42)(H,39,43);4-16,18,20-21H,17,19H2,1-3H3,(H,36,41)(H,37,42);3-14,16,18-19,35H,15,17H2,1-2H3,(H,37,41)(H,38,42);3-16,18,20,34H,17,19H2,1-2H3,(H,36,40)(H,37,41);2*3-15,17,19-20,34H,16,18H2,1-2H3,(H,36,40)(H,37,41);3-13,15,17-19H,14,16H2,1-2H3,(H,33,35)(H,36,40)(H,37,41);3-15,17,19-20H,16,18H2,1-2H3,(H,35,40)(H,36,41)/b11-6+;12-7+;8-5+;10-5+;3*7-4+;11-6+
InChIKeyAEYGVHRBPKARNY-ZLSCATBJSA-N
XLogP48.90
TPSA828.14 Ų
H-Bond Donors22
H-Bond Acceptors44
Rotatable Bonds73
Heavy Atoms332
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004576.68
LogP ≤ 548.90
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1044

Analyze N-[3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-chloro-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-6-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-chloro-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-6-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The IUPAC name of N-[3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-chloro-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-6-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 157093604) is N-[3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-chloro-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-6-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.
What is the SMILES notation for N-[3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-chloro-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-6-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The canonical SMILES for N-[3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-chloro-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-6-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2ccc(Cl)c(Cc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(C4CC4)c(-c4c[nH]c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4ccc5[nH]ccc5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4ccc5cc[nH]c5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cccc5[nH]ccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cn(C)c5ccccc45)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-c4cnc5[nH]ccc5c4)n3)c2)cc1.CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Cc3ncc(Cl)c(-n4cnc5ccccc54)n3)c2)cc1.
What is the InChIKey of N-[3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-chloro-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-6-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The InChIKey is AEYGVHRBPKARNY-ZLSCATBJSA-N. The full InChI is InChI=1S/C35H34N6O2.C33H31ClN6O2.C32H28Cl2N6O2.3C32H29ClN6O2.2C31H28ClN7O2/c1-41(2)18-6-11-33(42)38-26-16-14-25(15-17-26)35(43)39-27-8-5-7-23(19-27)20-32-37-21-29(24-12-13-24)34(40-32)30-22-36-31-10-4-3-9-28(30)31;1-39(2)17-7-12-31(41)36-24-15-13-23(14-16-24)33(42)37-25-9-6-8-22(18-25)19-30-35-20-28(34)32(38-30)27-21-40(3)29-11-5-4-10-26(27)29;1-40(2)15-5-8-30(41)37-22-11-9-20(10-12-22)32(42)38-23-13-14-26(33)21(16-23)17-29-36-19-27(34)31(39-29)25-18-35-28-7-4-3-6-24(25)28;1-39(2)17-5-10-30(40)36-23-13-11-22(12-14-23)32(41)37-24-7-3-6-21(18-24)19-29-35-20-27(33)31(38-29)26-8-4-9-28-25(26)15-16-34-28;1-39(2)16-4-7-30(40)36-25-11-8-22(9-12-25)32(41)37-26-6-3-5-21(17-26)18-29-35-20-27(33)31(38-29)24-10-13-28-23(19-24)14-15-34-28;1-39(2)16-4-7-30(40)36-25-12-10-23(11-13-25)32(41)37-26-6-3-5-21(17-26)18-29-35-20-27(33)31(38-29)24-9-8-22-14-15-34-28(22)19-24;1-39(2)14-4-7-28(40)36-24-10-8-21(9-11-24)31(41)37-25-6-3-5-20(15-25)16-27-34-19-26(32)29(38-27)23-17-22-12-13-33-30(22)35-18-23;1-38(2)16-6-11-29(40)35-23-14-12-22(13-15-23)31(41)36-24-8-5-7-21(17-24)18-28-33-19-25(32)30(37-28)39-20-34-26-9-3-4-10-27(26)39/h3-11,14-17,19,21-22,24,36H,12-13,18,20H2,1-2H3,(H,38,42)(H,39,43);4-16,18,20-21H,17,19H2,1-3H3,(H,36,41)(H,37,42);3-14,16,18-19,35H,15,17H2,1-2H3,(H,37,41)(H,38,42);3-16,18,20,34H,17,19H2,1-2H3,(H,36,40)(H,37,41);2*3-15,17,19-20,34H,16,18H2,1-2H3,(H,36,40)(H,37,41);3-13,15,17-19H,14,16H2,1-2H3,(H,33,35)(H,36,40)(H,37,41);3-15,17,19-20H,16,18H2,1-2H3,(H,35,40)(H,36,41)/b11-6+;12-7+;8-5+;10-5+;3*7-4+;11-6+.
What are the key properties of N-[3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-chloro-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-6-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
N-[3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-chloro-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-6-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 4576.68 g/mol, XLogP of 48.90, 73 rotatable bonds, 22 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(benzimidazol-1-yl)-5-chloropyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[4-chloro-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-indol-6-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-chloro-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide;N-[3-[[5-cyclopropyl-4-(1H-indol-3-yl)pyrimidin-2-yl]methyl]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 157093604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).