4-[8-amino-3-(5-but-2-ynoyl-2-oxa-5-azabicyclo[2.2.1]heptan-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C27H23N7O3 — CID 146177031

IUPAC4-[8-amino-3-(5-but-2-ynoyl-2-oxa-5-azabicyclo[2.2.1]heptan-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CC2CC1(c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)CO2
InChIInChI=1S/C27H23N7O3/c1-2-5-21(35)34-15-19-14-27(34,16-37-19)26-32-22(23-24(28)30-12-13-33(23)26)17-7-9-18(10-8-17)25(36)31-20-6-3-4-11-29-20/h3-4,6-13,19H,14-16H2,1H3,(H2,28,30)(H,29,31,36)
InChIKeyOWGKLSHIUIDNPE-UHFFFAOYSA-N
MW493.53 g/mol
LogP2.48
Rot. Bonds4

About 4-[8-amino-3-(5-but-2-ynoyl-2-oxa-5-azabicyclo[2.2.1]heptan-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-(5-but-2-ynoyl-2-oxa-5-azabicyclo[2.2.1]heptan-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 146177031) has the molecular formula C27H23N7O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 4-[8-amino-3-(5-but-2-ynoyl-2-oxa-5-azabicyclo[2.2.1]heptan-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-(5-but-2-ynoyl-2-oxa-5-azabicyclo[2.2.1]heptan-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID146177031
Molecular FormulaC27H23N7O3
Molecular Weight493.53 g/mol
Exact Mass493.19
IUPAC Name4-[8-amino-3-(5-but-2-ynoyl-2-oxa-5-azabicyclo[2.2.1]heptan-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1CC2CC1(c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)CO2
InChIInChI=1S/C27H23N7O3/c1-2-5-21(35)34-15-19-14-27(34,16-37-19)26-32-22(23-24(28)30-12-13-33(23)26)17-7-9-18(10-8-17)25(36)31-20-6-3-4-11-29-20/h3-4,6-13,19H,14-16H2,1H3,(H2,28,30)(H,29,31,36)
InChIKeyOWGKLSHIUIDNPE-UHFFFAOYSA-N
XLogP2.48
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[8-amino-3-(5-but-2-ynoyl-2-oxa-5-azabicyclo[2.2.1]heptan-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(5-but-2-ynoyl-2-oxa-5-azabicyclo[2.2.1]heptan-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-(5-but-2-ynoyl-2-oxa-5-azabicyclo[2.2.1]heptan-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 146177031) is 4-[8-amino-3-(5-but-2-ynoyl-2-oxa-5-azabicyclo[2.2.1]heptan-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-(5-but-2-ynoyl-2-oxa-5-azabicyclo[2.2.1]heptan-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-(5-but-2-ynoyl-2-oxa-5-azabicyclo[2.2.1]heptan-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is CC#CC(=O)N1CC2CC1(c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)CO2.
What is the InChIKey of 4-[8-amino-3-(5-but-2-ynoyl-2-oxa-5-azabicyclo[2.2.1]heptan-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is OWGKLSHIUIDNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O3/c1-2-5-21(35)34-15-19-14-27(34,16-37-19)26-32-22(23-24(28)30-12-13-33(23)26)17-7-9-18(10-8-17)25(36)31-20-6-3-4-11-29-20/h3-4,6-13,19H,14-16H2,1H3,(H2,28,30)(H,29,31,36).
What are the key properties of 4-[8-amino-3-(5-but-2-ynoyl-2-oxa-5-azabicyclo[2.2.1]heptan-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[8-amino-3-(5-but-2-ynoyl-2-oxa-5-azabicyclo[2.2.1]heptan-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 493.53 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-(5-but-2-ynoyl-2-oxa-5-azabicyclo[2.2.1]heptan-4-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 146177031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).