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;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide

C130H135ClFN31O10 — CID 161052792

About 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;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide

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;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide (PubChem CID 161052792) has the molecular formula C130H135ClFN31O10 and a molecular weight of 2346.17 g/mol. Its IUPAC name is 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;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: 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;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide
• PubChem CID: 161052792
• Molecular Formula: C130H135ClFN31O10
• Molecular Weight: 2346.17 g/mol
• Exact Mass: 2344.07
• IUPAC Name: 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;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide
• SMILES: C=CC(=C)Nc1cccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc3[nH]ncc23)c1.C=CC(=C)Nc1cccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)ncc2Cl)c1.C=CC(=O)Nc1cccc(Nc2nc(NC(=O)c3cccc(C(C)(C)C)c3)cn(C)c2=O)c1.Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12.Cc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C=C/CN(C)C)n4ccnc(N)c34)cc2)c1
• InChI: InChI=1S/C30H34N8O2.C26H25N7O2.C25H24ClN5O2.C25H27N5O3.C24H25FN6O/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;1-3-17(2)28-21-6-4-5-19(15-21)23-22-16-27-32-24(22)31-26(30-23)29-20-9-7-18(8-10-20)25(34)33-11-13-35-14-12-33;1-3-17(2)28-21-6-4-5-19(15-21)23-22(26)16-27-25(30-23)29-20-9-7-18(8-10-20)24(32)31-11-13-33-14-12-31;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;1-16-8-5-6-9-18(16)27-24-22-14-26-15-31(22)21-13-20(17(25)12-19(21)28-24)30(4)23(32)10-7-11-29(2)3/h6,8-15,18-19,23H,4-5,7,16-17H2,1-3H3,(H2,31,33)(H,32,34,40);3-10,15-16,28H,1-2,11-14H2,(H2,27,29,30,31,32);3-10,15-16,28H,1-2,11-14H2,(H,27,29,30);6-15H,1H2,2-5H3,(H,26,31)(H,27,28)(H,29,32);5-10,12-15H,11H2,1-4H3,(H,27,28)/b8-6+;;;;10-7+/t23-;;;;/m0..../s1
• InChIKey: UCIYWKJRJIGUEH-XZZUOSFVSA-N
• XLogP: 21.93
• TPSA: 480.08 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 33
• Rotatable Bonds: 33
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2346.17
LogP ≤ 5	21.93
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide?

The IUPAC name of 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;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide (CID 161052792) is 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;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide.

What is the SMILES notation for 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;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide?

The canonical SMILES for 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;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide is C=CC(=C)Nc1cccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc3[nH]ncc23)c1.C=CC(=C)Nc1cccc(-c2nc(Nc3ccc(C(=O)N4CCOCC4)cc3)ncc2Cl)c1.C=CC(=O)Nc1cccc(Nc2nc(NC(=O)c3cccc(C(C)(C)C)c3)cn(C)c2=O)c1.Cc1ccccc1Nc1nc2cc(F)c(N(C)C(=O)/C=C/CN(C)C)cc2n2cncc12.Cc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCCN4C(=O)/C=C/CN(C)C)n4ccnc(N)c34)cc2)c1.

What is the InChIKey of 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;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide?

The InChIKey is UCIYWKJRJIGUEH-XZZUOSFVSA-N. The full InChI is InChI=1S/C30H34N8O2.C26H25N7O2.C25H24ClN5O2.C25H27N5O3.C24H25FN6O/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;1-3-17(2)28-21-6-4-5-19(15-21)23-22-16-27-32-24(22)31-26(30-23)29-20-9-7-18(8-10-20)25(34)33-11-13-35-14-12-33;1-3-17(2)28-21-6-4-5-19(15-21)23-22(26)16-27-25(30-23)29-20-9-7-18(8-10-20)24(32)31-11-13-33-14-12-31;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;1-16-8-5-6-9-18(16)27-24-22-14-26-15-31(22)21-13-20(17(25)12-19(21)28-24)30(4)23(32)10-7-11-29(2)3/h6,8-15,18-19,23H,4-5,7,16-17H2,1-3H3,(H2,31,33)(H,32,34,40);3-10,15-16,28H,1-2,11-14H2,(H2,27,29,30,31,32);3-10,15-16,28H,1-2,11-14H2,(H,27,29,30);6-15H,1H2,2-5H3,(H,26,31)(H,27,28)(H,29,32);5-10,12-15H,11H2,1-4H3,(H,27,28)/b8-6+;;;;10-7+/t23-;;;;/m0..../s1.

What are the key properties of 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;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide?

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;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide has a molecular weight of 2346.17 g/mol, XLogP of 21.93, 33 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 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;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-5-chloropyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;[4-[[4-[3-(buta-1,3-dien-2-ylamino)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-morpholin-4-ylmethanone;3-tert-butyl-N-[4-methyl-5-oxo-6-[3-(prop-2-enoylamino)anilino]pyrazin-2-yl]benzamide;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 161052792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).