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

C27H25N7O3 — CID 146177201

IUPAC4-[8-amino-3-(8-prop-2-enoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1C2CCC1(c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C27H25N7O3/c1-2-21(35)34-19-10-11-27(34,16-37-15-19)26-32-22(23-24(28)30-13-14-33(23)26)17-6-8-18(9-7-17)25(36)31-20-5-3-4-12-29-20/h2-9,12-14,19H,1,10-11,15-16H2,(H2,28,30)(H,29,31,36)
InChIKeyDAPVVAPHBKMJJH-UHFFFAOYSA-N
MW495.54 g/mol
LogP3.03
Rot. Bonds5

About 4-[8-amino-3-(8-prop-2-enoyl-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-prop-2-enoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 146177201) has the molecular formula C27H25N7O3 and a molecular weight of 495.54 g/mol. Its IUPAC name is 4-[8-amino-3-(8-prop-2-enoyl-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-prop-2-enoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
PubChem CID146177201
Molecular FormulaC27H25N7O3
Molecular Weight495.54 g/mol
Exact Mass495.20
IUPAC Name4-[8-amino-3-(8-prop-2-enoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
SMILESC=CC(=O)N1C2CCC1(c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)COC2
InChIInChI=1S/C27H25N7O3/c1-2-21(35)34-19-10-11-27(34,16-37-15-19)26-32-22(23-24(28)30-13-14-33(23)26)17-6-8-18(9-7-17)25(36)31-20-5-3-4-12-29-20/h2-9,12-14,19H,1,10-11,15-16H2,(H2,28,30)(H,29,31,36)
InChIKeyDAPVVAPHBKMJJH-UHFFFAOYSA-N
XLogP3.03
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(8-prop-2-enoyl-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-prop-2-enoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 146177201) is 4-[8-amino-3-(8-prop-2-enoyl-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-prop-2-enoyl-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-prop-2-enoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is C=CC(=O)N1C2CCC1(c1nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)nccn13)COC2.
What is the InChIKey of 4-[8-amino-3-(8-prop-2-enoyl-3-oxa-8-azabicyclo[3.2.1]octan-1-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?
The InChIKey is DAPVVAPHBKMJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O3/c1-2-21(35)34-19-10-11-27(34,16-37-15-19)26-32-22(23-24(28)30-13-14-33(23)26)17-6-8-18(9-7-17)25(36)31-20-5-3-4-12-29-20/h2-9,12-14,19H,1,10-11,15-16H2,(H2,28,30)(H,29,31,36).
What are the key properties of 4-[8-amino-3-(8-prop-2-enoyl-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-prop-2-enoyl-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 495.54 g/mol, XLogP of 3.03, 5 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-prop-2-enoyl-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 146177201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).