7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(4,4-difluoro-1-methylcyclohexyl)isoquinolin-1-one

C27H29F2N5O2 — CID 178177505

IUPAC7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(4,4-difluoro-1-methylcyclohexyl)isoquinolin-1-one
SMILESCC1(O)CC(c2nc(-c3ccc4ccn(C5(C)CCC(F)(F)CC5)c(=O)c4c3)c3c(N)nccn23)C1
InChIInChI=1S/C27H29F2N5O2/c1-25(6-8-27(28,29)9-7-25)34-11-5-16-3-4-17(13-19(16)24(34)35)20-21-22(30)31-10-12-33(21)23(32-20)18-14-26(2,36)15-18/h3-5,10-13,18,36H,6-9,14-15H2,1-2H3,(H2,30,31)
InChIKeyHJRVDBMOJIIPHY-UHFFFAOYSA-N
MW493.56 g/mol
LogP4.85
Rot. Bonds3

About 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(4,4-difluoro-1-methylcyclohexyl)isoquinolin-1-one

7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(4,4-difluoro-1-methylcyclohexyl)isoquinolin-1-one (PubChem CID 178177505) has the molecular formula C27H29F2N5O2 and a molecular weight of 493.56 g/mol. Its IUPAC name is 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(4,4-difluoro-1-methylcyclohexyl)isoquinolin-1-one.

Molecular Properties

Compound Name7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(4,4-difluoro-1-methylcyclohexyl)isoquinolin-1-one
PubChem CID178177505
Molecular FormulaC27H29F2N5O2
Molecular Weight493.56 g/mol
Exact Mass493.23
IUPAC Name7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(4,4-difluoro-1-methylcyclohexyl)isoquinolin-1-one
SMILESCC1(O)CC(c2nc(-c3ccc4ccn(C5(C)CCC(F)(F)CC5)c(=O)c4c3)c3c(N)nccn23)C1
InChIInChI=1S/C27H29F2N5O2/c1-25(6-8-27(28,29)9-7-25)34-11-5-16-3-4-17(13-19(16)24(34)35)20-21-22(30)31-10-12-33(21)23(32-20)18-14-26(2,36)15-18/h3-5,10-13,18,36H,6-9,14-15H2,1-2H3,(H2,30,31)
InChIKeyHJRVDBMOJIIPHY-UHFFFAOYSA-N
XLogP4.85
TPSA98.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[1-(trifluoromethyl)cyclopropyl]isoquinolin-1-one
CID 178177680
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-cuban-1-ylisoquinolin-1-one
CID 178177177
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]isoquinolin-1-one
CID 178177322
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]isoquinolin-1-one
CID 178177094
3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-(trideuteriomethyl)cyclobutan-1-ol
CID 52915009
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(1-bicyclo[1.1.1]pentanyl)-4-ethoxy-6-fluoroisoquinolin-1-one
CID 178177149
3-[8-amino-1-(1-methyl-2-phenylbenzimidazol-5-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 59133172
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-6-fluoro-4-methoxy-2-phenylisoquinolin-1-one
CID 178177100
3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-(azetidin-1-yl)cyclobutan-1-ol
CID 70905162
[3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-(hydroxymethyl)cyclobutyl]oxidanium
CID 143120577
3-[8-amino-1-(5-methyl-2-phenyl-4a,5-dihydroquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 143120652
3-[8-amino-1-(1-ethyl-2-phenyl-3a,7a-dihydrobenzimidazol-5-yl)imidazo[1,5-a]pyrazin-3-yl]-1-methylcyclobutan-1-ol
CID 70954038

Frequently Asked Questions

What is the IUPAC name of 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(4,4-difluoro-1-methylcyclohexyl)isoquinolin-1-one?
The IUPAC name of 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(4,4-difluoro-1-methylcyclohexyl)isoquinolin-1-one (CID 178177505) is 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(4,4-difluoro-1-methylcyclohexyl)isoquinolin-1-one.
What is the SMILES notation for 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(4,4-difluoro-1-methylcyclohexyl)isoquinolin-1-one?
The canonical SMILES for 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(4,4-difluoro-1-methylcyclohexyl)isoquinolin-1-one is CC1(O)CC(c2nc(-c3ccc4ccn(C5(C)CCC(F)(F)CC5)c(=O)c4c3)c3c(N)nccn23)C1.
What is the InChIKey of 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(4,4-difluoro-1-methylcyclohexyl)isoquinolin-1-one?
The InChIKey is HJRVDBMOJIIPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O2/c1-25(6-8-27(28,29)9-7-25)34-11-5-16-3-4-17(13-19(16)24(34)35)20-21-22(30)31-10-12-33(21)23(32-20)18-14-26(2,36)15-18/h3-5,10-13,18,36H,6-9,14-15H2,1-2H3,(H2,30,31).
What are the key properties of 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(4,4-difluoro-1-methylcyclohexyl)isoquinolin-1-one?
7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(4,4-difluoro-1-methylcyclohexyl)isoquinolin-1-one has a molecular weight of 493.56 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[8-amino-3-(3-hydroxy-3-methylcyclobutyl)imidazo[1,5-a]pyrazin-1-yl]-2-(4,4-difluoro-1-methylcyclohexyl)isoquinolin-1-one is sourced from PubChem (CID 178177505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).