4-[8-amino-3-(oxolan-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-isocyano-2-pyridinyl)benzamide

C23H19N7O2 — CID 123670477

IUPAC4-[8-amino-3-(oxolan-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-isocyano-2-pyridinyl)benzamide
SMILES[C-]#[N+]c1ccnc(NC(=O)c2ccc(-c3nc(C4CCOC4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C23H19N7O2/c1-25-17-6-8-26-18(12-17)28-23(31)15-4-2-14(3-5-15)19-20-21(24)27-9-10-30(20)22(29-19)16-7-11-32-13-16/h2-6,8-10,12,16H,7,11,13H2,(H2,24,27)(H,26,28,31)
InChIKeyNRDMXNSYLYAQJJ-UHFFFAOYSA-N
MW425.45 g/mol
LogP3.68
Rot. Bonds4

About 4-[8-amino-3-(oxolan-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-isocyano-2-pyridinyl)benzamide

4-[8-amino-3-(oxolan-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-isocyano-2-pyridinyl)benzamide (PubChem CID 123670477) has the molecular formula C23H19N7O2 and a molecular weight of 425.45 g/mol. Its IUPAC name is 4-[8-amino-3-(oxolan-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-isocyano-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-(oxolan-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-isocyano-2-pyridinyl)benzamide
PubChem CID123670477
Molecular FormulaC23H19N7O2
Molecular Weight425.45 g/mol
Exact Mass425.16
IUPAC Name4-[8-amino-3-(oxolan-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-isocyano-2-pyridinyl)benzamide
SMILES[C-]#[N+]c1ccnc(NC(=O)c2ccc(-c3nc(C4CCOC4)n4ccnc(N)c34)cc2)c1
InChIInChI=1S/C23H19N7O2/c1-25-17-6-8-26-18(12-17)28-23(31)15-4-2-14(3-5-15)19-20-21(24)27-9-10-30(20)22(29-19)16-7-11-32-13-16/h2-6,8-10,12,16H,7,11,13H2,(H2,24,27)(H,26,28,31)
InChIKeyNRDMXNSYLYAQJJ-UHFFFAOYSA-N
XLogP3.68
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(oxolan-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-isocyano-2-pyridinyl)benzamide?
The IUPAC name of 4-[8-amino-3-(oxolan-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-isocyano-2-pyridinyl)benzamide (CID 123670477) is 4-[8-amino-3-(oxolan-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-isocyano-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[8-amino-3-(oxolan-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-isocyano-2-pyridinyl)benzamide?
The canonical SMILES for 4-[8-amino-3-(oxolan-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-isocyano-2-pyridinyl)benzamide is [C-]#[N+]c1ccnc(NC(=O)c2ccc(-c3nc(C4CCOC4)n4ccnc(N)c34)cc2)c1.
What is the InChIKey of 4-[8-amino-3-(oxolan-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-isocyano-2-pyridinyl)benzamide?
The InChIKey is NRDMXNSYLYAQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O2/c1-25-17-6-8-26-18(12-17)28-23(31)15-4-2-14(3-5-15)19-20-21(24)27-9-10-30(20)22(29-19)16-7-11-32-13-16/h2-6,8-10,12,16H,7,11,13H2,(H2,24,27)(H,26,28,31).
What are the key properties of 4-[8-amino-3-(oxolan-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-isocyano-2-pyridinyl)benzamide?
4-[8-amino-3-(oxolan-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-isocyano-2-pyridinyl)benzamide has a molecular weight of 425.45 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-(oxolan-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-isocyano-2-pyridinyl)benzamide is sourced from PubChem (CID 123670477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).