4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C28H25N7O3 — CID 146177005

IUPAC4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1C2CCC1(c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C28H25N7O3/c1-2-5-22(36)35-20-11-12-28(35,17-38-16-20)27-33-23(24-25(29)31-14-15-34(24)27)18-7-9-19(10-8-18)26(37)32-21-6-3-4-13-30-21/h3-4,6-10,13-15,20H,11-12,16-17H2,1H3,(H2,29,31)(H,30,32,37)
InChIKeyOHKCVEKRIXXOCB-UHFFFAOYSA-N
MW507.55 g/mol
LogP2.87
Rot. Bonds4

About 4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 146177005) has the molecular formula C28H25N7O3 and a molecular weight of 507.55 g/mol. Its IUPAC name is 4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID146177005
Molecular FormulaC28H25N7O3
Molecular Weight507.55 g/mol
Exact Mass507.20
IUPAC Name4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESCC#CC(=O)N1C2CCC1(c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C28H25N7O3/c1-2-5-22(36)35-20-11-12-28(35,17-38-16-20)27-33-23(24-25(29)31-14-15-34(24)27)18-7-9-19(10-8-18)26(37)32-21-6-3-4-13-30-21/h3-4,6-10,13-15,20H,11-12,16-17H2,1H3,(H2,29,31)(H,30,32,37)
InChIKeyOHKCVEKRIXXOCB-UHFFFAOYSA-N
XLogP2.87
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.55
LogP ≤ 52.87
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-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-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-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 146177005) is 4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is CC#CC(=O)N1C2CCC1(c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)COC2.
What is the InChIKey of 4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is OHKCVEKRIXXOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O3/c1-2-5-22(36)35-20-11-12-28(35,17-38-16-20)27-33-23(24-25(29)31-14-15-34(24)27)18-7-9-19(10-8-18)26(37)32-21-6-3-4-13-30-21/h3-4,6-10,13-15,20H,11-12,16-17H2,1H3,(H2,29,31)(H,30,32,37).
What are the key properties of 4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
4-[8-amino-3-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 507.55 g/mol, XLogP of 2.87, 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-(8-but-2-ynoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 146177005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).