7-[4-amino-1-(3-hydroxy-3-methylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-bicyclo[2.1.1]hexanyl)-8-fluoroisoquinolin-1-one

C25H25FN6O2 — CID 178177088

IUPAC7-[4-amino-1-(3-hydroxy-3-methylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-bicyclo[2.1.1]hexanyl)-8-fluoroisoquinolin-1-one
SMILESCC1(O)CC(n2nc(-c3ccc4ccn(C5CC6CC5C6)c(=O)c4c3F)c3c(N)ncnc32)C1
InChIInChI=1S/C25H25FN6O2/c1-25(34)9-15(10-25)32-23-19(22(27)28-11-29-23)21(30-32)16-3-2-13-4-5-31(24(33)18(13)20(16)26)17-8-12-6-14(17)7-12/h2-5,11-12,14-15,17,34H,6-10H2,1H3,(H2,27,28,29)
InChIKeyJLCUUUYWJCBACT-UHFFFAOYSA-N
MW460.51 g/mol
LogP3.59
Rot. Bonds3

About 7-[4-amino-1-(3-hydroxy-3-methylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-bicyclo[2.1.1]hexanyl)-8-fluoroisoquinolin-1-one

7-[4-amino-1-(3-hydroxy-3-methylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-bicyclo[2.1.1]hexanyl)-8-fluoroisoquinolin-1-one (PubChem CID 178177088) has the molecular formula C25H25FN6O2 and a molecular weight of 460.51 g/mol. Its IUPAC name is 7-[4-amino-1-(3-hydroxy-3-methylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-bicyclo[2.1.1]hexanyl)-8-fluoroisoquinolin-1-one.

Molecular Properties

Compound Name7-[4-amino-1-(3-hydroxy-3-methylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-bicyclo[2.1.1]hexanyl)-8-fluoroisoquinolin-1-one
PubChem CID178177088
Molecular FormulaC25H25FN6O2
Molecular Weight460.51 g/mol
Exact Mass460.20
IUPAC Name7-[4-amino-1-(3-hydroxy-3-methylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-bicyclo[2.1.1]hexanyl)-8-fluoroisoquinolin-1-one
SMILESCC1(O)CC(n2nc(-c3ccc4ccn(C5CC6CC5C6)c(=O)c4c3F)c3c(N)ncnc32)C1
InChIInChI=1S/C25H25FN6O2/c1-25(34)9-15(10-25)32-23-19(22(27)28-11-29-23)21(30-32)16-3-2-13-4-5-31(24(33)18(13)20(16)26)17-8-12-6-14(17)7-12/h2-5,11-12,14-15,17,34H,6-10H2,1H3,(H2,27,28,29)
InChIKeyJLCUUUYWJCBACT-UHFFFAOYSA-N
XLogP3.59
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[4-amino-1-(3-hydroxy-3-methylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-bicyclo[2.1.1]hexanyl)-8-fluoroisoquinolin-1-one with MolForge

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Related Compounds

3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-methylcyclobutan-1-ol
CID 159690441
7-[4-amino-7-(3,3-dimethylcyclobutyl)pyrrolo[2,3-d]pyrimidin-5-yl]-8-fluoro-2-phenylisoquinolin-1-one
CID 178177000
1-[4-[3-[4-amino-3-(8-methyl-2-phenylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-1-yl]cyclobutyl]piperazin-1-yl]ethanone
CID 159863796
3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-methylcyclopentan-1-ol
CID 154638063
1-[4-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]pyrrole-2,5-dione
CID 118494273
1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-pyridin-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 66676261
1-[3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 137148297
1-[(3R)-3-[4-amino-3-(2-fluoro-4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 136930729
3-(4-fluoro-2,3-dihydro-1H-indol-5-yl)-1-(oxan-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 165397627
1-[(3S)-3-[4-amino-3-[2-fluoro-4-(2,3,5,6-tetrafluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentyl]-2H-pyrrol-5-one
CID 155371863
3-(4-amino-3-fluorophenyl)-1-cyclopropylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386267
1-[4-(aminomethyl)cyclohexyl]-3-(8-fluoro-2-thiophen-2-ylquinolin-7-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 66676317

Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-1-(3-hydroxy-3-methylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-bicyclo[2.1.1]hexanyl)-8-fluoroisoquinolin-1-one?
The IUPAC name of 7-[4-amino-1-(3-hydroxy-3-methylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-bicyclo[2.1.1]hexanyl)-8-fluoroisoquinolin-1-one (CID 178177088) is 7-[4-amino-1-(3-hydroxy-3-methylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-bicyclo[2.1.1]hexanyl)-8-fluoroisoquinolin-1-one.
What is the SMILES notation for 7-[4-amino-1-(3-hydroxy-3-methylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-bicyclo[2.1.1]hexanyl)-8-fluoroisoquinolin-1-one?
The canonical SMILES for 7-[4-amino-1-(3-hydroxy-3-methylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-bicyclo[2.1.1]hexanyl)-8-fluoroisoquinolin-1-one is CC1(O)CC(n2nc(-c3ccc4ccn(C5CC6CC5C6)c(=O)c4c3F)c3c(N)ncnc32)C1.
What is the InChIKey of 7-[4-amino-1-(3-hydroxy-3-methylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-bicyclo[2.1.1]hexanyl)-8-fluoroisoquinolin-1-one?
The InChIKey is JLCUUUYWJCBACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2/c1-25(34)9-15(10-25)32-23-19(22(27)28-11-29-23)21(30-32)16-3-2-13-4-5-31(24(33)18(13)20(16)26)17-8-12-6-14(17)7-12/h2-5,11-12,14-15,17,34H,6-10H2,1H3,(H2,27,28,29).
What are the key properties of 7-[4-amino-1-(3-hydroxy-3-methylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-bicyclo[2.1.1]hexanyl)-8-fluoroisoquinolin-1-one?
7-[4-amino-1-(3-hydroxy-3-methylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-bicyclo[2.1.1]hexanyl)-8-fluoroisoquinolin-1-one has a molecular weight of 460.51 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-1-(3-hydroxy-3-methylcyclobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-(2-bicyclo[2.1.1]hexanyl)-8-fluoroisoquinolin-1-one is sourced from PubChem (CID 178177088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).