4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-but-2-ynoylpyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide

C57H56N14O6 — CID 123210621

About 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-but-2-ynoylpyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide

4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-but-2-ynoylpyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide (PubChem CID 123210621) has the molecular formula C57H56N14O6 and a molecular weight of 1033.17 g/mol. Its IUPAC name is 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-but-2-ynoylpyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-but-2-ynoylpyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide
• PubChem CID: 123210621
• Molecular Formula: C57H56N14O6
• Molecular Weight: 1033.17 g/mol
• Exact Mass: 1032.45
• IUPAC Name: 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-but-2-ynoylpyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide
• SMILES: CC#CC(=O)N1CC(COCC=CC(=O)N2CCCC2c2nc(-c3ccc(C(=O)Nc4ccccn4)c(OC)c3)c3c(N)nccn23)CC1c1nc(-c2ccc(C(=O)Nc3cc(C(C)C)ccn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C57H56N14O6/c1-5-10-46(72)71-32-35(29-42(71)55-66-48(50-52(58)62-24-27-70(50)55)36-14-16-37(17-15-36)56(74)65-45-31-38(34(2)3)20-22-61-45)33-77-28-9-13-47(73)68-25-8-11-41(68)54-67-49(51-53(59)63-23-26-69(51)54)39-18-19-40(43(30-39)76-4)57(75)64-44-12-6-7-21-60-44/h6-7,9,12-24,26-27,30-31,34-35,41-42H,8,11,25,28-29,32-33H2,1-4H3,(H2,58,62)(H2,59,63)(H,60,64,75)(H,61,65,74)
• InChIKey: RQZCTAYXZYYVTA-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 255.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.17
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-but-2-ynoylpyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide (CID 123210621) is 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-but-2-ynoylpyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide.

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

The canonical SMILES for 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-but-2-ynoylpyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide is CC#CC(=O)N1CC(COCC=CC(=O)N2CCCC2c2nc(-c3ccc(C(=O)Nc4ccccn4)c(OC)c3)c3c(N)nccn23)CC1c1nc(-c2ccc(C(=O)Nc3cc(C(C)C)ccn3)cc2)c2c(N)nccn12.

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

The InChIKey is RQZCTAYXZYYVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56N14O6/c1-5-10-46(72)71-32-35(29-42(71)55-66-48(50-52(58)62-24-27-70(50)55)36-14-16-37(17-15-36)56(74)65-45-31-38(34(2)3)20-22-61-45)33-77-28-9-13-47(73)68-25-8-11-41(68)54-67-49(51-53(59)63-23-26-69(51)54)39-18-19-40(43(30-39)76-4)57(75)64-44-12-6-7-21-60-44/h6-7,9,12-24,26-27,30-31,34-35,41-42H,8,11,25,28-29,32-33H2,1-4H3,(H2,58,62)(H2,59,63)(H,60,64,75)(H,61,65,74).

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

4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-but-2-ynoylpyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide has a molecular weight of 1033.17 g/mol, XLogP of 7.55, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[1-[4-[[5-[8-amino-1-[4-[(4-propan-2-yl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-but-2-ynoylpyrrolidin-3-yl]methoxy]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-2-methoxy-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 123210621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).