4-[8-amino-3-[(3R)-4-[(E)-4-methoxybut-2-enoyl]morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C27H27N7O4 — CID 71607548

IUPAC4-[8-amino-3-[(3R)-4-[(E)-4-methoxybut-2-enoyl]morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESCOC/C=C/C(=O)N1CCOC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H27N7O4/c1-37-15-4-6-22(35)33-14-16-38-17-20(33)26-32-23(24-25(28)30-12-13-34(24)26)18-7-9-19(10-8-18)27(36)31-21-5-2-3-11-29-21/h2-13,20H,14-17H2,1H3,(H2,28,30)(H,29,31,36)/b6-4+/t20-/m0/s1
InChIKeyFJRUCVUJEYYPMI-XXIDSNJLSA-N
MW513.56 g/mol
LogP2.73
Rot. Bonds7

About 4-[8-amino-3-[(3R)-4-[(E)-4-methoxybut-2-enoyl]morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(3R)-4-[(E)-4-methoxybut-2-enoyl]morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 71607548) has the molecular formula C27H27N7O4 and a molecular weight of 513.56 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-4-[(E)-4-methoxybut-2-enoyl]morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R)-4-[(E)-4-methoxybut-2-enoyl]morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID71607548
Molecular FormulaC27H27N7O4
Molecular Weight513.56 g/mol
Exact Mass513.21
IUPAC Name4-[8-amino-3-[(3R)-4-[(E)-4-methoxybut-2-enoyl]morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESCOC/C=C/C(=O)N1CCOC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C27H27N7O4/c1-37-15-4-6-22(35)33-14-16-38-17-20(33)26-32-23(24-25(28)30-12-13-34(24)26)18-7-9-19(10-8-18)27(36)31-21-5-2-3-11-29-21/h2-13,20H,14-17H2,1H3,(H2,28,30)(H,29,31,36)/b6-4+/t20-/m0/s1
InChIKeyFJRUCVUJEYYPMI-XXIDSNJLSA-N
XLogP2.73
TPSA136.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R)-4-[(E)-4-methoxybut-2-enoyl]morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-[(3R)-4-[(E)-4-methoxybut-2-enoyl]morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 71607548) is 4-[8-amino-3-[(3R)-4-[(E)-4-methoxybut-2-enoyl]morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R)-4-[(E)-4-methoxybut-2-enoyl]morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-[(3R)-4-[(E)-4-methoxybut-2-enoyl]morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is COC/C=C/C(=O)N1CCOC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[(3R)-4-[(E)-4-methoxybut-2-enoyl]morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is FJRUCVUJEYYPMI-XXIDSNJLSA-N. The full InChI is InChI=1S/C27H27N7O4/c1-37-15-4-6-22(35)33-14-16-38-17-20(33)26-32-23(24-25(28)30-12-13-34(24)26)18-7-9-19(10-8-18)27(36)31-21-5-2-3-11-29-21/h2-13,20H,14-17H2,1H3,(H2,28,30)(H,29,31,36)/b6-4+/t20-/m0/s1.
What are the key properties of 4-[8-amino-3-[(3R)-4-[(E)-4-methoxybut-2-enoyl]morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[8-amino-3-[(3R)-4-[(E)-4-methoxybut-2-enoyl]morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 513.56 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R)-4-[(E)-4-methoxybut-2-enoyl]morpholin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 71607548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).