4-[8-amino-3-[1-[4-[[1-[4-[[5-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-methoxybut-2-enoyl)pyrrolidin-3-yl]methoxy]but-2-enoyl]-5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide

C87H90N22O8 — CID 123648468

About 4-[8-amino-3-[1-[4-[[1-[4-[[5-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-methoxybut-2-enoyl)pyrrolidin-3-yl]methoxy]but-2-enoyl]-5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide

4-[8-amino-3-[1-[4-[[1-[4-[[5-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-methoxybut-2-enoyl)pyrrolidin-3-yl]methoxy]but-2-enoyl]-5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 123648468) has the molecular formula C87H90N22O8 and a molecular weight of 1571.82 g/mol. Its IUPAC name is 4-[8-amino-3-[1-[4-[[1-[4-[[5-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-methoxybut-2-enoyl)pyrrolidin-3-yl]methoxy]but-2-enoyl]-5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[1-[4-[[1-[4-[[5-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-methoxybut-2-enoyl)pyrrolidin-3-yl]methoxy]but-2-enoyl]-5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
• PubChem CID: 123648468
• Molecular Formula: C87H90N22O8
• Molecular Weight: 1571.82 g/mol
• Exact Mass: 1570.73
• IUPAC Name: 4-[8-amino-3-[1-[4-[[1-[4-[[5-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-methoxybut-2-enoyl)pyrrolidin-3-yl]methoxy]but-2-enoyl]-5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
• SMILES: COCC=CC(=O)N1CC(COCC=CC(=O)N2CC(CN(C)CC=CC(=O)N3CCCC3c3nc(-c4ccc(C(=O)Nc5cc(C)ccn5)cc4)c4c(N)nccn34)CC2c2nc(-c3ccc(C(=O)Nc4cc(C(C)C)ccn4)cc3)c3c(N)nccn23)CC1c1nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C87H90N22O8/c1-52(2)63-29-32-93-69(47-63)99-87(115)62-25-19-58(20-26-62)74-77-80(89)95-34-39-106(77)83(101-74)65-45-55(48-103(5)36-8-12-70(110)104-37-7-11-64(104)82-100-73(76-79(88)94-33-38-105(76)82)57-15-21-60(22-16-57)85(113)97-67-43-53(3)27-30-91-67)49-108(65)72(112)14-10-42-117-51-56-46-66(109(50-56)71(111)13-9-41-116-6)84-102-75(78-81(90)96-35-40-107(78)84)59-17-23-61(24-18-59)86(114)98-68-44-54(4)28-31-92-68/h8-10,12-35,38-40,43-44,47,52,55-56,64-66H,7,11,36-37,41-42,45-46,48-51H2,1-6H3,(H2,88,94)(H2,89,95)(H2,90,96)(H,91,97,113)(H,92,98,114)(H,93,99,115)
• InChIKey: FICWNVHIPNVERJ-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 377.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 26
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1571.82
LogP ≤ 5	11.35
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-[[1-[4-[[5-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-methoxybut-2-enoyl)pyrrolidin-3-yl]methoxy]but-2-enoyl]-5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[8-amino-3-[1-[4-[[1-[4-[[5-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-methoxybut-2-enoyl)pyrrolidin-3-yl]methoxy]but-2-enoyl]-5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide (CID 123648468) is 4-[8-amino-3-[1-[4-[[1-[4-[[5-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-methoxybut-2-enoyl)pyrrolidin-3-yl]methoxy]but-2-enoyl]-5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[8-amino-3-[1-[4-[[1-[4-[[5-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-methoxybut-2-enoyl)pyrrolidin-3-yl]methoxy]but-2-enoyl]-5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[8-amino-3-[1-[4-[[1-[4-[[5-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-methoxybut-2-enoyl)pyrrolidin-3-yl]methoxy]but-2-enoyl]-5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide is COCC=CC(=O)N1CC(COCC=CC(=O)N2CC(CN(C)CC=CC(=O)N3CCCC3c3nc(-c4ccc(C(=O)Nc5cc(C)ccn5)cc4)c4c(N)nccn34)CC2c2nc(-c3ccc(C(=O)Nc4cc(C(C)C)ccn4)cc3)c3c(N)nccn23)CC1c1nc(-c2ccc(C(=O)Nc3cc(C)ccn3)cc2)c2c(N)nccn12.

What is the InChIKey of 4-[8-amino-3-[1-[4-[[1-[4-[[5-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-methoxybut-2-enoyl)pyrrolidin-3-yl]methoxy]but-2-enoyl]-5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The InChIKey is FICWNVHIPNVERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H90N22O8/c1-52(2)63-29-32-93-69(47-63)99-87(115)62-25-19-58(20-26-62)74-77-80(89)95-34-39-106(77)83(101-74)65-45-55(48-103(5)36-8-12-70(110)104-37-7-11-64(104)82-100-73(76-79(88)94-33-38-105(76)82)57-15-21-60(22-16-57)85(113)97-67-43-53(3)27-30-91-67)49-108(65)72(112)14-10-42-117-51-56-46-66(109(50-56)71(111)13-9-41-116-6)84-102-75(78-81(90)96-35-40-107(78)84)59-17-23-61(24-18-59)86(114)98-68-44-54(4)28-31-92-68/h8-10,12-35,38-40,43-44,47,52,55-56,64-66H,7,11,36-37,41-42,45-46,48-51H2,1-6H3,(H2,88,94)(H2,89,95)(H2,90,96)(H,91,97,113)(H,92,98,114)(H,93,99,115).

What are the key properties of 4-[8-amino-3-[1-[4-[[1-[4-[[5-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-methoxybut-2-enoyl)pyrrolidin-3-yl]methoxy]but-2-enoyl]-5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide?

4-[8-amino-3-[1-[4-[[1-[4-[[5-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-methoxybut-2-enoyl)pyrrolidin-3-yl]methoxy]but-2-enoyl]-5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 1571.82 g/mol, XLogP of 11.35, 26 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-[[1-[4-[[5-[8-amino-1-[4-[(4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-(4-methoxybut-2-enoyl)pyrrolidin-3-yl]methoxy]but-2-enoyl]-5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 123648468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).