1-[(1R,2S,5S)-2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one

C29H27N5O2 — CID 146177142

IUPAC1-[(1R,2S,5S)-2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C[C@H]2[C@@H]([C@H]1c1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn13)C2(C)C
InChIInChI=1S/C29H27N5O2/c1-4-8-22(35)34-17-21-23(29(21,2)3)25(34)28-32-24(26-27(30)31-15-16-33(26)28)18-11-13-20(14-12-18)36-19-9-6-5-7-10-19/h5-7,9-16,21,23,25H,17H2,1-3H3,(H2,30,31)/t21-,23-,25-/m0/s1
InChIKeyBGVLSCWRTCDKBQ-RSEQLOHWSA-N
MW477.57 g/mol
LogP4.95
Rot. Bonds4

About 1-[(1R,2S,5S)-2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one

1-[(1R,2S,5S)-2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one (PubChem CID 146177142) has the molecular formula C29H27N5O2 and a molecular weight of 477.57 g/mol. Its IUPAC name is 1-[(1R,2S,5S)-2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(1R,2S,5S)-2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one
PubChem CID146177142
Molecular FormulaC29H27N5O2
Molecular Weight477.57 g/mol
Exact Mass477.22
IUPAC Name1-[(1R,2S,5S)-2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1C[C@H]2[C@@H]([C@H]1c1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn13)C2(C)C
InChIInChI=1S/C29H27N5O2/c1-4-8-22(35)34-17-21-23(29(21,2)3)25(34)28-32-24(26-27(30)31-15-16-33(26)28)18-11-13-20(14-12-18)36-19-9-6-5-7-10-19/h5-7,9-16,21,23,25H,17H2,1-3H3,(H2,30,31)/t21-,23-,25-/m0/s1
InChIKeyBGVLSCWRTCDKBQ-RSEQLOHWSA-N
XLogP4.95
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(1R,2S,5S)-2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one with MolForge

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Related Compounds

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
1-[(4S)-3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl]but-2-yn-1-one
CID 146177025
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
1-[2-[8-amino-1-[4-(2-phenylethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 146255695
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-[2-[8-amino-1-[4-(pyridin-2-ylmethoxy)phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidin-1-yl]but-2-yn-1-one
CID 146255691
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-phenylbenzamide
CID 139304195
1-[3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexyl]ethanone
CID 154658368
3-(4-aminophenyl)-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 44538701
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
CID 71226663
ethyl 3-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylate
CID 140825201
4-[8-amino-3-(1-but-2-ynoylpyrrolidin-2-yl)imidazo[1,5-a]pyrazin-1-yl]-N-methyl-N-pyridin-2-ylbenzamide;ethane
CID 142457361

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,5S)-2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one?
The IUPAC name of 1-[(1R,2S,5S)-2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one (CID 146177142) is 1-[(1R,2S,5S)-2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(1R,2S,5S)-2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(1R,2S,5S)-2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one is CC#CC(=O)N1C[C@H]2[C@@H]([C@H]1c1nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccn13)C2(C)C.
What is the InChIKey of 1-[(1R,2S,5S)-2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one?
The InChIKey is BGVLSCWRTCDKBQ-RSEQLOHWSA-N. The full InChI is InChI=1S/C29H27N5O2/c1-4-8-22(35)34-17-21-23(29(21,2)3)25(34)28-32-24(26-27(30)31-15-16-33(26)28)18-11-13-20(14-12-18)36-19-9-6-5-7-10-19/h5-7,9-16,21,23,25H,17H2,1-3H3,(H2,30,31)/t21-,23-,25-/m0/s1.
What are the key properties of 1-[(1R,2S,5S)-2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one?
1-[(1R,2S,5S)-2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one has a molecular weight of 477.57 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5S)-2-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]but-2-yn-1-one is sourced from PubChem (CID 146177142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).