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;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide

C105H108ClFN26O7 — CID 158917925

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;(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;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide (PubChem CID 158917925) has the molecular formula C105H108ClFN26O7 and a molecular weight of 1900.64 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;(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;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide
• PubChem CID: 158917925
• Molecular Formula: C105H108ClFN26O7
• Molecular Weight: 1900.64 g/mol
• Exact Mass: 1898.86
• 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;(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.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.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;1-16-8-5-6-9-18(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);5-10,12-15H,11H2,1-4H3,(H,27,28)/b8-6+;;;10-7+/t23-;;;/m0.../s1
• InChIKey: JHLUDNNCVZQJRO-DAXAYOCBSA-N
• XLogP: 17.73
• TPSA: 374.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 27
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1900.64
LogP ≤ 5	17.73
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	27

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;(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;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide (CID 158917925) 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;(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;(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;(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.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;(E)-4-(dimethylamino)-N-[7-fluoro-4-(2-methylanilino)imidazo[1,5-a]quinoxalin-8-yl]-N-methylbut-2-enamide?

The InChIKey is JHLUDNNCVZQJRO-DAXAYOCBSA-N. The full InChI is InChI=1S/C30H34N8O2.C26H25N7O2.C25H24ClN5O2.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;1-16-8-5-6-9-18(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);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;(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;(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 1900.64 g/mol, XLogP of 17.73, 27 rotatable bonds, 8 hydrogen bond donors, and 27 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;(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 158917925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).