4-[8-amino-3-[1-[4-[[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 123932687

IUPAC4-[8-amino-3-[1-[4-[[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
SMILESC=CC(=O)N1CC(CN(C)CC=CC(=O)N2CCCC2c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn23)CC1c1nc(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)c2c(N)nccn12
InChIInChI=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)
InChIKeyBQAPHJKSCIFKHD-UHFFFAOYSA-N
MW990.15 g/mol
LogP7.05
Rot. Bonds15

About 4-[8-amino-3-[1-[4-[[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-[1-[4-[[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 123932687) has the molecular formula C55H55N15O4 and a molecular weight of 990.15 g/mol. Its IUPAC name is 4-[8-amino-3-[1-[4-[[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 Name4-[8-amino-3-[1-[4-[[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 CID123932687
Molecular FormulaC55H55N15O4
Molecular Weight990.15 g/mol
Exact Mass989.46
IUPAC Name4-[8-amino-3-[1-[4-[[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
SMILESC=CC(=O)N1CC(CN(C)CC=CC(=O)N2CCCC2c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn23)CC1c1nc(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)c2c(N)nccn12
InChIInChI=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)
InChIKeyBQAPHJKSCIFKHD-UHFFFAOYSA-N
XLogP7.05
TPSA240.26 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.15
LogP ≤ 57.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-[1-[4-[[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 with MolForge

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Related Compounds

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4-[8-Azanyl-3-[(3~{r},6~{s})-1-Cyclopropylcarbonyl-6-Methyl-Piperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-3-Fluoranyl-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
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4-[8-amino-3-[(6R,8aS)-3-oxo-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
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7-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
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(R)-4-(8-amino-3-(1-(3-methyloxetane-3-carbonyl)piperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl)-3-fluoro-N-(4-(trifluoromethyl)-pyridin-2-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[1-[4-[[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-[1-[4-[[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 123932687) is 4-[8-amino-3-[1-[4-[[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-[1-[4-[[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-[1-[4-[[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)CC=CC(=O)N2CCCC2c2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn23)CC1c1nc(-c2ccc(C(=O)Nc3cc(CC)ccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[1-[4-[[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-UHFFFAOYSA-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).
What are the key properties of 4-[8-amino-3-[1-[4-[[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-[1-[4-[[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-[1-[4-[[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 123932687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).