1-[3-[4-amino-6-chloro-5-[4-(3,4-dichlorophenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide

C180H175Cl3N38O16 — CID 159868589

IUPAC1-[3-[4-amino-6-chloro-5-[4-(3,4-dichlorophenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)N1CCCC(c2c(Cl)c(-c3ccc(Oc4ccc(Cl)c(Cl)c4)c(C)c3)c3c(N)ncnn23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.C=CC(=O)N1CCC[C@@H](n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)C1.C=CC(=O)NCc1cccc(-c2cc3nccc(Oc4ccc(Oc5ccccc5)cc4)c3o2)c1.C=CC(=O)Nc1cccc(Cn2ncc3cnc(NC4=CC(C)N=C4)nc32)c1.C=CC(=O)Nc1cccc(Nc2nc(NC(=O)c3cccc(C(C)(C)C)c3)cn(C)c2=O)c1.Cc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C=C/CN(C)C)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C30H34N8O2.C29H22N2O4.C27H24Cl3N5O2.C25H24N6O2.C25H27N5O3.C24H25N5O2.C20H19N7O/c1-20-13-14-32-24(19-20)34-30(40)22-11-9-21(10-12-22)26-27-28(31)33-15-18-38(27)29(35-26)23-7-4-5-17-37(23)25(39)8-6-16-36(2)3;1-2-28(32)31-19-20-7-6-8-21(17-20)27-18-25-29(35-27)26(15-16-30-25)34-24-13-11-23(12-14-24)33-22-9-4-3-5-10-22;1-3-22(36)34-10-4-5-17(13-34)25-24(30)23(26-27(31)32-14-33-35(25)26)16-6-9-21(15(2)11-16)37-18-7-8-19(28)20(29)12-18;1-2-23(32)30-14-6-7-19(16-30)31-25-22(15-28-31)24(26-17-27-25)29-18-10-12-21(13-11-18)33-20-8-4-3-5-9-20;1-6-21(31)26-18-11-8-12-19(14-18)27-22-24(33)30(5)15-20(28-22)29-23(32)16-9-7-10-17(13-16)25(2,3)4;1-2-21(30)29-14-6-7-18(15-29)28-24-22(23(25)26-16-27-24)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19;1-3-18(28)24-16-6-4-5-14(8-16)12-27-19-15(10-23-27)9-22-20(26-19)25-17-7-13(2)21-11-17/h6,8-15,18-19,23H,4-5,7,16-17H2,1-3H3,(H2,31,33)(H,32,34,40);2-18H,1,19H2,(H,31,32);3,6-9,11-12,14,17H,1,4-5,10,13H2,2H3,(H2,31,32,33);2-5,8-13,15,17,19H,1,6-7,14,16H2,(H,26,27,29);6-15H,1H2,2-5H3,(H,26,31)(H,27,28)(H,29,32);2-5,8-13,16,18H,1,6-7,14-15H2,(H3,25,26,27,28);3-11,13H,1,12H2,2H3,(H,24,28)(H,22,25,26)/b8-6+;;;;;;/t23-;;;19-;;18-;/m0..1.1./s1
InChIKeyNSAVDYPGFROQLZ-VLBGLKAFSA-N
MW3232.99 g/mol
LogP33.70
Rot. Bonds44

About 1-[3-[4-amino-6-chloro-5-[4-(3,4-dichlorophenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide

1-[3-[4-amino-6-chloro-5-[4-(3,4-dichlorophenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide (PubChem CID 159868589) has the molecular formula C180H175Cl3N38O16 and a molecular weight of 3232.99 g/mol. Its IUPAC name is 1-[3-[4-amino-6-chloro-5-[4-(3,4-dichlorophenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name1-[3-[4-amino-6-chloro-5-[4-(3,4-dichlorophenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide
PubChem CID159868589
Molecular FormulaC180H175Cl3N38O16
Molecular Weight3232.99 g/mol
Exact Mass3229.31
IUPAC Name1-[3-[4-amino-6-chloro-5-[4-(3,4-dichlorophenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)N1CCCC(c2c(Cl)c(-c3ccc(Oc4ccc(Cl)c(Cl)c4)c(C)c3)c3c(N)ncnn23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.C=CC(=O)N1CCC[C@@H](n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)C1.C=CC(=O)NCc1cccc(-c2cc3nccc(Oc4ccc(Oc5ccccc5)cc4)c3o2)c1.C=CC(=O)Nc1cccc(Cn2ncc3cnc(NC4=CC(C)N=C4)nc32)c1.C=CC(=O)Nc1cccc(Nc2nc(NC(=O)c3cccc(C(C)(C)C)c3)cn(C)c2=O)c1.Cc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C=C/CN(C)C)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C30H34N8O2.C29H22N2O4.C27H24Cl3N5O2.C25H24N6O2.C25H27N5O3.C24H25N5O2.C20H19N7O/c1-20-13-14-32-24(19-20)34-30(40)22-11-9-21(10-12-22)26-27-28(31)33-15-18-38(27)29(35-26)23-7-4-5-17-37(23)25(39)8-6-16-36(2)3;1-2-28(32)31-19-20-7-6-8-21(17-20)27-18-25-29(35-27)26(15-16-30-25)34-24-13-11-23(12-14-24)33-22-9-4-3-5-10-22;1-3-22(36)34-10-4-5-17(13-34)25-24(30)23(26-27(31)32-14-33-35(25)26)16-6-9-21(15(2)11-16)37-18-7-8-19(28)20(29)12-18;1-2-23(32)30-14-6-7-19(16-30)31-25-22(15-28-31)24(26-17-27-25)29-18-10-12-21(13-11-18)33-20-8-4-3-5-9-20;1-6-21(31)26-18-11-8-12-19(14-18)27-22-24(33)30(5)15-20(28-22)29-23(32)16-9-7-10-17(13-16)25(2,3)4;1-2-21(30)29-14-6-7-18(15-29)28-24-22(23(25)26-16-27-24)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19;1-3-18(28)24-16-6-4-5-14(8-16)12-27-19-15(10-23-27)9-22-20(26-19)25-17-7-13(2)21-11-17/h6,8-15,18-19,23H,4-5,7,16-17H2,1-3H3,(H2,31,33)(H,32,34,40);2-18H,1,19H2,(H,31,32);3,6-9,11-12,14,17H,1,4-5,10,13H2,2H3,(H2,31,32,33);2-5,8-13,15,17,19H,1,6-7,14,16H2,(H,26,27,29);6-15H,1H2,2-5H3,(H,26,31)(H,27,28)(H,29,32);2-5,8-13,16,18H,1,6-7,14-15H2,(H3,25,26,27,28);3-11,13H,1,12H2,2H3,(H,24,28)(H,22,25,26)/b8-6+;;;;;;/t23-;;;19-;;18-;/m0..1.1./s1
InChIKeyNSAVDYPGFROQLZ-VLBGLKAFSA-N
XLogP33.70
TPSA661.84 Ų
H-Bond Donors12
H-Bond Acceptors45
Rotatable Bonds44
Heavy Atoms237
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003232.99
LogP ≤ 533.70
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[4-amino-6-chloro-5-[4-(3,4-dichlorophenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-6-chloro-5-[4-(3,4-dichlorophenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?
The IUPAC name of 1-[3-[4-amino-6-chloro-5-[4-(3,4-dichlorophenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide (CID 159868589) is 1-[3-[4-amino-6-chloro-5-[4-(3,4-dichlorophenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 1-[3-[4-amino-6-chloro-5-[4-(3,4-dichlorophenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for 1-[3-[4-amino-6-chloro-5-[4-(3,4-dichlorophenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide is C=CC(=O)N1CCCC(c2c(Cl)c(-c3ccc(Oc4ccc(Cl)c(Cl)c4)c(C)c3)c3c(N)ncnn23)C1.C=CC(=O)N1CCC[C@@H](Nc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)C1.C=CC(=O)N1CCC[C@@H](n2ncc3c(Nc4ccc(Oc5ccccc5)cc4)ncnc32)C1.C=CC(=O)NCc1cccc(-c2cc3nccc(Oc4ccc(Oc5ccccc5)cc4)c3o2)c1.C=CC(=O)Nc1cccc(Cn2ncc3cnc(NC4=CC(C)N=C4)nc32)c1.C=CC(=O)Nc1cccc(Nc2nc(NC(=O)c3cccc(C(C)(C)C)c3)cn(C)c2=O)c1.Cc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C=C/CN(C)C)n4ccnc(N)c34)cc2)c1.
What is the InChIKey of 1-[3-[4-amino-6-chloro-5-[4-(3,4-dichlorophenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?
The InChIKey is NSAVDYPGFROQLZ-VLBGLKAFSA-N. The full InChI is InChI=1S/C30H34N8O2.C29H22N2O4.C27H24Cl3N5O2.C25H24N6O2.C25H27N5O3.C24H25N5O2.C20H19N7O/c1-20-13-14-32-24(19-20)34-30(40)22-11-9-21(10-12-22)26-27-28(31)33-15-18-38(27)29(35-26)23-7-4-5-17-37(23)25(39)8-6-16-36(2)3;1-2-28(32)31-19-20-7-6-8-21(17-20)27-18-25-29(35-27)26(15-16-30-25)34-24-13-11-23(12-14-24)33-22-9-4-3-5-10-22;1-3-22(36)34-10-4-5-17(13-34)25-24(30)23(26-27(31)32-14-33-35(25)26)16-6-9-21(15(2)11-16)37-18-7-8-19(28)20(29)12-18;1-2-23(32)30-14-6-7-19(16-30)31-25-22(15-28-31)24(26-17-27-25)29-18-10-12-21(13-11-18)33-20-8-4-3-5-9-20;1-6-21(31)26-18-11-8-12-19(14-18)27-22-24(33)30(5)15-20(28-22)29-23(32)16-9-7-10-17(13-16)25(2,3)4;1-2-21(30)29-14-6-7-18(15-29)28-24-22(23(25)26-16-27-24)17-10-12-20(13-11-17)31-19-8-4-3-5-9-19;1-3-18(28)24-16-6-4-5-14(8-16)12-27-19-15(10-23-27)9-22-20(26-19)25-17-7-13(2)21-11-17/h6,8-15,18-19,23H,4-5,7,16-17H2,1-3H3,(H2,31,33)(H,32,34,40);2-18H,1,19H2,(H,31,32);3,6-9,11-12,14,17H,1,4-5,10,13H2,2H3,(H2,31,32,33);2-5,8-13,15,17,19H,1,6-7,14,16H2,(H,26,27,29);6-15H,1H2,2-5H3,(H,26,31)(H,27,28)(H,29,32);2-5,8-13,16,18H,1,6-7,14-15H2,(H3,25,26,27,28);3-11,13H,1,12H2,2H3,(H,24,28)(H,22,25,26)/b8-6+;;;;;;/t23-;;;19-;;18-;/m0..1.1./s1.
What are the key properties of 1-[3-[4-amino-6-chloro-5-[4-(3,4-dichlorophenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide?
1-[3-[4-amino-6-chloro-5-[4-(3,4-dichlorophenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide has a molecular weight of 3232.99 g/mol, XLogP of 33.70, 44 rotatable bonds, 12 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-6-chloro-5-[4-(3,4-dichlorophenoxy)-3-methylphenyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]prop-2-en-1-one;4-[8-amino-3-[(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide;1-[(3R)-3-[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(2-methyl-2H-pyrrol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide;1-[(3R)-3-[4-(4-phenoxyanilino)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;N-[[3-[7-(4-phenoxyphenoxy)furo[3,2-b]pyridin-2-yl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 159868589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).