2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile

C36H37FN8O4 — CID 140930563

IUPAC2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile
SMILESCC(C)(C=C(C#N)C(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)nccn23)C1)N1CCN2C(=O)OC[C@@H]2C1
InChIInChI=1S/C36H37FN8O4/c1-36(2,43-15-16-44-25(21-43)22-48-35(44)47)18-24(19-38)34(46)42-13-6-7-23(20-42)33-41-30(31-32(39)40-12-14-45(31)33)28-11-10-27(17-29(28)37)49-26-8-4-3-5-9-26/h3-5,8-12,14,17-18,23,25H,6-7,13,15-16,20-22H2,1-2H3,(H2,39,40)/t23-,25+/m1/s1
InChIKeyVJZKEXYRLHKWNE-NOZRDPDXSA-N
MW664.74 g/mol
LogP4.98
Rot. Bonds7

About 2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile

2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile (PubChem CID 140930563) has the molecular formula C36H37FN8O4 and a molecular weight of 664.74 g/mol. Its IUPAC name is 2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile.

Molecular Properties

Compound Name2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile
PubChem CID140930563
Molecular FormulaC36H37FN8O4
Molecular Weight664.74 g/mol
Exact Mass664.29
IUPAC Name2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile
SMILESCC(C)(C=C(C#N)C(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)nccn23)C1)N1CCN2C(=O)OC[C@@H]2C1
InChIInChI=1S/C36H37FN8O4/c1-36(2,43-15-16-44-25(21-43)22-48-35(44)47)18-24(19-38)34(46)42-13-6-7-23(20-42)33-41-30(31-32(39)40-12-14-45(31)33)28-11-10-27(17-29(28)37)49-26-8-4-3-5-9-26/h3-5,8-12,14,17-18,23,25H,6-7,13,15-16,20-22H2,1-2H3,(H2,39,40)/t23-,25+/m1/s1
InChIKeyVJZKEXYRLHKWNE-NOZRDPDXSA-N
XLogP4.98
TPSA142.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.74
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(S,E)-2-(2-((4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)pyrrolidine-1-carbonyl)-4-methyl-4-morpholinopent-2-enenitrile
CID 72551299
(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-[4-(2-methoxyethyl)piperazin-1-yl]-4-methylpent-2-enenitrile
CID 89994847
(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
CID 134590545
(Z)-2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
CID 86297191
(R,E)-2-(2-((4-amino-3-(2-fluoro-4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)pyrrolidine-1-carbonyl)-4-methyl-4-morpholinopent-2-enenitrile
CID 91754623
(Z)-2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aR)-6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-4-methylpent-2-enenitrile
CID 124160768
(E)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(3-methyloxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
CID 145219661
(E)-2-[(3R)-3-[4-amino-3-[4-(2,6-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
CID 162678078
(E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
CID 162678079
3-[4-(2-Morpholin-4-ylethoxy)phenyl]-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 57960991
1-[4-[8-Amino-1-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]ethanone
CID 118102243
1-[4-[3-Fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-3-(3-morpholin-4-ylcyclobutyl)imidazo[1,5-a]pyrazin-8-amine
CID 118102304

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile?
The IUPAC name of 2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile (CID 140930563) is 2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile.
What is the SMILES notation for 2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile?
The canonical SMILES for 2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile is CC(C)(C=C(C#N)C(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)nccn23)C1)N1CCN2C(=O)OC[C@@H]2C1.
What is the InChIKey of 2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile?
The InChIKey is VJZKEXYRLHKWNE-NOZRDPDXSA-N. The full InChI is InChI=1S/C36H37FN8O4/c1-36(2,43-15-16-44-25(21-43)22-48-35(44)47)18-24(19-38)34(46)42-13-6-7-23(20-42)33-41-30(31-32(39)40-12-14-45(31)33)28-11-10-27(17-29(28)37)49-26-8-4-3-5-9-26/h3-5,8-12,14,17-18,23,25H,6-7,13,15-16,20-22H2,1-2H3,(H2,39,40)/t23-,25+/m1/s1.
What are the key properties of 2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile?
2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile has a molecular weight of 664.74 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[8-amino-1-(2-fluoro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]-4-[(8aS)-3-oxo-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-7-yl]-4-methylpent-2-enenitrile is sourced from PubChem (CID 140930563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).