1-[(2R,5S)-4-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-diazatricyclo[3.1.0.02,6]hexan-3-yl]prop-2-en-1-one

C27H24N6O2 — CID 146177230

IUPAC1-[(2R,5S)-4-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-diazatricyclo[3.1.0.02,6]hexan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C(c2nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn23)[C@@H]2C3[C@@H]1N32
InChIInChI=1S/C27H24N6O2/c1-3-18(34)32-22(21-23-26(32)33(21)23)25-30-19(20-24(28)29-13-14-31(20)25)15-9-11-17(12-10-15)27(2,35)16-7-5-4-6-8-16/h3-14,21-23,26,35H,1H2,2H3,(H2,28,29)/t21-,22?,23?,26+,27?,33?/m1/s1
InChIKeyBCYVSXIRLIITFE-NWALRWLWSA-N
MW464.53 g/mol
LogP2.70
Rot. Bonds5

About 1-[(2R,5S)-4-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-diazatricyclo[3.1.0.02,6]hexan-3-yl]prop-2-en-1-one

1-[(2R,5S)-4-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-diazatricyclo[3.1.0.02,6]hexan-3-yl]prop-2-en-1-one (PubChem CID 146177230) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-diazatricyclo[3.1.0.02,6]hexan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-diazatricyclo[3.1.0.02,6]hexan-3-yl]prop-2-en-1-one
PubChem CID146177230
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name1-[(2R,5S)-4-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-diazatricyclo[3.1.0.02,6]hexan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C(c2nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn23)[C@@H]2C3[C@@H]1N32
InChIInChI=1S/C27H24N6O2/c1-3-18(34)32-22(21-23-26(32)33(21)23)25-30-19(20-24(28)29-13-14-31(20)25)15-9-11-17(12-10-15)27(2,35)16-7-5-4-6-8-16/h3-14,21-23,26,35H,1H2,2H3,(H2,28,29)/t21-,22?,23?,26+,27?,33?/m1/s1
InChIKeyBCYVSXIRLIITFE-NWALRWLWSA-N
XLogP2.70
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]but-2-yn-1-one
CID 146177293
1-[(2S)-2-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one
CID 146177226
4-[8-amino-3-[(1R,3S,4S)-2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 139581775
(1S,5R)-3-[8-amino-1-[4-[1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0]hexane-6-carboxylic acid
CID 121456198
(6R,8aS)-6-[8-amino-1-[4-[1-hydroxy-1-(3-phenylphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 134477018
4-[8-amino-3-[(2S)-6,6-dimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 146177282
4-[8-amino-3-[(2S,5R)-1,6,6-trimethyl-3-prop-2-enoyl-3-azabicyclo[3.1.0]hexan-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 146177281
(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-cyclopropyloxyphenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121464666
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
(6R,8aS)-6-[8-amino-1-[4-[(1S)-1-(3-ethylphenyl)-1-hydroxyethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 121464625
[4-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)phenyl]-phenylmethanone
CID 44539284
4-[8-amino-3-[(3S)-2-prop-2-enoyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 146177014

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-diazatricyclo[3.1.0.02,6]hexan-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-diazatricyclo[3.1.0.02,6]hexan-3-yl]prop-2-en-1-one (CID 146177230) is 1-[(2R,5S)-4-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-diazatricyclo[3.1.0.02,6]hexan-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-diazatricyclo[3.1.0.02,6]hexan-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-diazatricyclo[3.1.0.02,6]hexan-3-yl]prop-2-en-1-one is C=CC(=O)N1C(c2nc(-c3ccc(C(C)(O)c4ccccc4)cc3)c3c(N)nccn23)[C@@H]2C3[C@@H]1N32.
What is the InChIKey of 1-[(2R,5S)-4-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-diazatricyclo[3.1.0.02,6]hexan-3-yl]prop-2-en-1-one?
The InChIKey is BCYVSXIRLIITFE-NWALRWLWSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-3-18(34)32-22(21-23-26(32)33(21)23)25-30-19(20-24(28)29-13-14-31(20)25)15-9-11-17(12-10-15)27(2,35)16-7-5-4-6-8-16/h3-14,21-23,26,35H,1H2,2H3,(H2,28,29)/t21-,22?,23?,26+,27?,33?/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-diazatricyclo[3.1.0.02,6]hexan-3-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-diazatricyclo[3.1.0.02,6]hexan-3-yl]prop-2-en-1-one has a molecular weight of 464.53 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-1,3-diazatricyclo[3.1.0.02,6]hexan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 146177230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).