4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C85H85N23O7 — CID 123922215

About 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 123922215) has the molecular formula C85H85N23O7 and a molecular weight of 1540.77 g/mol. Its IUPAC name is 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 123922215
• Molecular Formula: C85H85N23O7
• Molecular Weight: 1540.77 g/mol
• Exact Mass: 1539.70
• IUPAC Name: 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• SMILES: CN(CC=CC(=O)N1CC(COCC=CC(=O)N2CCCC2c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn23)CC1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12)CC1CC(c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn23)N(C(=O)C=CCN2CCCC2)C1
• InChI: InChI=1S/C85H85N23O7/c1-101(50-54-48-63(107(51-54)70(111)19-12-42-102-40-8-9-41-102)81-99-72(75-78(87)93-37-45-105(75)81)57-23-29-60(30-24-57)84(113)96-66-16-3-6-34-90-66)39-11-18-69(110)108-52-55(49-64(108)82-100-73(76-79(88)94-38-46-106(76)82)58-25-31-61(32-26-58)85(114)97-67-17-4-7-35-91-67)53-115-47-13-20-68(109)103-43-10-14-62(103)80-98-71(74-77(86)92-36-44-104(74)80)56-21-27-59(28-22-56)83(112)95-65-15-2-5-33-89-65/h2-7,11-13,15-38,44-46,54-55,62-64H,8-10,14,39-43,47-53H2,1H3,(H2,86,92)(H2,87,93)(H2,88,94)(H,89,95,112)(H,90,96,113)(H,91,97,114)
• InChIKey: WATKALABUYRWNV-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 371.24 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1540.77
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 123922215) is 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is CN(CC=CC(=O)N1CC(COCC=CC(=O)N2CCCC2c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn23)CC1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12)CC1CC(c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn23)N(C(=O)C=CCN2CCCC2)C1.

What is the InChIKey of 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is WATKALABUYRWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H85N23O7/c1-101(50-54-48-63(107(51-54)70(111)19-12-42-102-40-8-9-41-102)81-99-72(75-78(87)93-37-45-105(75)81)57-23-29-60(30-24-57)84(113)96-66-16-3-6-34-90-66)39-11-18-69(110)108-52-55(49-64(108)82-100-73(76-79(88)94-38-46-106(76)82)58-25-31-61(32-26-58)85(114)97-67-17-4-7-35-91-67)53-115-47-13-20-68(109)103-43-10-14-62(103)80-98-71(74-77(86)92-36-44-104(74)80)56-21-27-59(28-22-56)83(112)95-65-15-2-5-33-89-65/h2-7,11-13,15-38,44-46,54-55,62-64H,8-10,14,39-43,47-53H2,1H3,(H2,86,92)(H2,87,93)(H2,88,94)(H,89,95,112)(H,90,96,113)(H,91,97,114).

What are the key properties of 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 1540.77 g/mol, XLogP of 10.06, 25 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-[4-[[5-[8-amino-1-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-pyrrolidin-1-ylbut-2-enoyl)pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 123922215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).