4-[8-amino-3-[(2S)-1-[(E)-4-[[(5S)-5-[8-amino-1-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C55H55N15O4 — CID 144831970

About 4-[8-amino-3-[(2S)-1-[(E)-4-[[(5S)-5-[8-amino-1-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(2S)-1-[(E)-4-[[(5S)-5-[8-amino-1-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 144831970) has the molecular formula C55H55N15O4 and a molecular weight of 990.15 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-[(E)-4-[[(5S)-5-[8-amino-1-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]methyl-methylamino]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-[(2S)-1-[(E)-4-[[(5S)-5-[8-amino-1-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 144831970
• Molecular Formula: C55H55N15O4
• Molecular Weight: 990.15 g/mol
• Exact Mass: 989.46
• IUPAC Name: 4-[8-amino-3-[(2S)-1-[(E)-4-[[(5S)-5-[8-amino-1-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• SMILES: C=CC(=O)N1CC(CN(C)C/C=C/C(=O)N2CCC[C@H]2c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn23)C[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)c2c(N)nccn12
• InChI: InChI=1S/C55H55N15O4/c1-4-34-21-23-59-43(31-34)63-55(74)39-19-15-37(16-20-39)47-49-51(57)61-25-29-69(49)53(65-47)41-30-35(33-70(41)44(71)5-2)32-66(3)26-9-12-45(72)67-27-8-10-40(67)52-64-46(48-50(56)60-24-28-68(48)52)36-13-17-38(18-14-36)54(73)62-42-11-6-7-22-58-42/h5-7,9,11-25,28-29,31,35,40-41H,2,4,8,10,26-27,30,32-33H2,1,3H3,(H2,56,60)(H2,57,61)(H,58,62,73)(H,59,63,74)/b12-9+/t35?,40-,41-/m0/s1
• InChIKey: BQAPHJKSCIFKHD-SYSXYCECSA-N
• XLogP: 7.05
• TPSA: 240.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.15
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-[(E)-4-[[(5S)-5-[8-amino-1-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]methyl-methylamino]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-[(2S)-1-[(E)-4-[[(5S)-5-[8-amino-1-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 144831970) is 4-[8-amino-3-[(2S)-1-[(E)-4-[[(5S)-5-[8-amino-1-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]methyl-methylamino]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-[(2S)-1-[(E)-4-[[(5S)-5-[8-amino-1-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]methyl-methylamino]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-[(2S)-1-[(E)-4-[[(5S)-5-[8-amino-1-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1CC(CN(C)C/C=C/C(=O)N2CCC[C@H]2c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn23)C[C@H]1c1nc(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)c2c(N)nccn12.

What is the InChIKey of 4-[8-amino-3-[(2S)-1-[(E)-4-[[(5S)-5-[8-amino-1-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is BQAPHJKSCIFKHD-SYSXYCECSA-N. The full InChI is InChI=1S/C55H55N15O4/c1-4-34-21-23-59-43(31-34)63-55(74)39-19-15-37(16-20-39)47-49-51(57)61-25-29-69(49)53(65-47)41-30-35(33-70(41)44(71)5-2)32-66(3)26-9-12-45(72)67-27-8-10-40(67)52-64-46(48-50(56)60-24-28-68(48)52)36-13-17-38(18-14-36)54(73)62-42-11-6-7-22-58-42/h5-7,9,11-25,28-29,31,35,40-41H,2,4,8,10,26-27,30,32-33H2,1,3H3,(H2,56,60)(H2,57,61)(H,58,62,73)(H,59,63,74)/b12-9+/t35?,40-,41-/m0/s1.

What are the key properties of 4-[8-amino-3-[(2S)-1-[(E)-4-[[(5S)-5-[8-amino-1-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

4-[8-amino-3-[(2S)-1-[(E)-4-[[(5S)-5-[8-amino-1-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 990.15 g/mol, XLogP of 7.05, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(2S)-1-[(E)-4-[[(5S)-5-[8-amino-1-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-1-prop-2-enoylpyrrolidin-3-yl]methyl-methylamino]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 144831970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).