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;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide

C101H103Cl3N26O8 — CID 159792716

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;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]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;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 159792716) has the molecular formula C101H103Cl3N26O8 and a molecular weight of 1915.47 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;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 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;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
• PubChem CID: 159792716
• Molecular Formula: C101H103Cl3N26O8
• Molecular Weight: 1915.47 g/mol
• Exact Mass: 1912.75
• IUPAC Name: 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;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)N1CCCC(c2c(Cl)c(-c3ccc(Oc4ccc(Cl)c(Cl)c4)c(C)c3)c3c(N)ncnn23)C1.C=CC(=O)Nc1cccc(Cn2ncc3cnc(Nc4cnn(C)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
• InChI: InChI=1S/C30H34N8O2.C27H24Cl3N5O2.C25H27N5O3.C19H18N8O/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;1-3-22(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;1-6-21(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;1-3-17(28)23-15-6-4-5-13(7-15)11-27-18-14(9-22-27)8-20-19(25-18)24-16-10-21-26(2)12-16/h6,8-15,18-19,23H,4-5,7,16-17H2,1-3H3,(H2,31,33)(H,32,34,40);3,6-9,11-12,14,17H,1,4-5,10,13H2,2H3,(H2,31,32,33);6-15H,1H2,2-5H3,(H,26,31)(H,27,28)(H,29,32);3-10,12H,1,11H2,2H3,(H,23,28)(H,20,24,25)/b8-6+;;;/t23-;;;/m0.../s1
• InChIKey: NITRAJWZSUTSCH-MDMFCXQASA-N
• XLogP: 17.71
• TPSA: 415.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1915.47
LogP ≤ 5	17.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

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;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]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;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide (CID 159792716) 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;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]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;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]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;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]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)Nc1cccc(Cn2ncc3cnc(Nc4cnn(C)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;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide?

The InChIKey is NITRAJWZSUTSCH-MDMFCXQASA-N. The full InChI is InChI=1S/C30H34N8O2.C27H24Cl3N5O2.C25H27N5O3.C19H18N8O/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;1-3-22(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;1-6-21(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;1-3-17(28)23-15-6-4-5-13(7-15)11-27-18-14(9-22-27)8-20-19(25-18)24-16-10-21-26(2)12-16/h6,8-15,18-19,23H,4-5,7,16-17H2,1-3H3,(H2,31,33)(H,32,34,40);3,6-9,11-12,14,17H,1,4-5,10,13H2,2H3,(H2,31,32,33);6-15H,1H2,2-5H3,(H,26,31)(H,27,28)(H,29,32);3-10,12H,1,11H2,2H3,(H,23,28)(H,20,24,25)/b8-6+;;;/t23-;;;/m0.../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;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]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;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 1915.47 g/mol, XLogP of 17.71, 24 rotatable bonds, 8 hydrogen bond donors, and 28 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;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;N-[3-[[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 159792716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).