1-[3-[8-amino-1-(4-cyclohexa-1,5-dien-1-yloxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one

C26H27N5O2 — CID 155357179

IUPAC1-[3-[8-amino-1-(4-cyclohexa-1,5-dien-1-yloxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(c2nc(-c3ccc(OC4=CCCC=C4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C26H27N5O2/c1-2-22(32)30-15-6-7-19(17-30)26-29-23(24-25(27)28-14-16-31(24)26)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20/h2,4,8-14,16,19H,1,3,5-7,15,17H2,(H2,27,28)
InChIKeyYFEAJTXVWCFCEZ-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.48
Rot. Bonds5

About 1-[3-[8-amino-1-(4-cyclohexa-1,5-dien-1-yloxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[8-amino-1-(4-cyclohexa-1,5-dien-1-yloxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155357179) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-[3-[8-amino-1-(4-cyclohexa-1,5-dien-1-yloxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[8-amino-1-(4-cyclohexa-1,5-dien-1-yloxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID155357179
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name1-[3-[8-amino-1-(4-cyclohexa-1,5-dien-1-yloxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(c2nc(-c3ccc(OC4=CCCC=C4)cc3)c3c(N)nccn23)C1
InChIInChI=1S/C26H27N5O2/c1-2-22(32)30-15-6-7-19(17-30)26-29-23(24-25(27)28-14-16-31(24)26)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20/h2,4,8-14,16,19H,1,3,5-7,15,17H2,(H2,27,28)
InChIKeyYFEAJTXVWCFCEZ-UHFFFAOYSA-N
XLogP4.48
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[8-amino-3-[(2S)-1-prop-2-enoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclohexa-1,5-dien-1-yl-2-pyridinyl)benzamide
CID 163392570
4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]benzaldehyde
CID 138600992
1-[3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-8-propan-2-ylimidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 135337441
1-[3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]ethanone
CID 154658368
[4-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenyl]-phenylmethanone
CID 44539284
ethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
CID 140825201
[(2R,5S)-5-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]oxan-2-yl]methanol
CID 165176268
4-[8-amino-3-[(3R)-1-propanoylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(1H-imidazol-2-yl)benzamide
CID 138601033
4-[8-amino-3-[1-(2,2-difluorobutanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71222879
4-[8-amino-3-(1-prop-2-enoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(4-methyl-2-pyridinyl)benzamide
CID 78131087
1-[3-[4-amino-6-(4-phenoxyphenyl)quinazolin-8-yl]piperidin-1-yl]prop-2-en-1-one
CID 134264899
4-[8-amino-3-(1-propanoylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 138600995

Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-amino-1-(4-cyclohexa-1,5-dien-1-yloxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[8-amino-1-(4-cyclohexa-1,5-dien-1-yloxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 155357179) is 1-[3-[8-amino-1-(4-cyclohexa-1,5-dien-1-yloxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[8-amino-1-(4-cyclohexa-1,5-dien-1-yloxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[8-amino-1-(4-cyclohexa-1,5-dien-1-yloxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(c2nc(-c3ccc(OC4=CCCC=C4)cc3)c3c(N)nccn23)C1.
What is the InChIKey of 1-[3-[8-amino-1-(4-cyclohexa-1,5-dien-1-yloxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is YFEAJTXVWCFCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-2-22(32)30-15-6-7-19(17-30)26-29-23(24-25(27)28-14-16-31(24)26)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20/h2,4,8-14,16,19H,1,3,5-7,15,17H2,(H2,27,28).
What are the key properties of 1-[3-[8-amino-1-(4-cyclohexa-1,5-dien-1-yloxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[8-amino-1-(4-cyclohexa-1,5-dien-1-yloxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 441.54 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-amino-1-(4-cyclohexa-1,5-dien-1-yloxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155357179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).