3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one

C25H21FN6O2 — CID 58008724

IUPAC3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C3CC3)c(=O)c12
InChIInChI=1S/C25H21FN6O2/c1-13-3-2-4-14-8-18(32(17-5-6-17)25(34)20(13)14)11-31-24-21(23(27)28-12-29-24)22(30-31)15-7-16(26)10-19(33)9-15/h2-4,7-10,12,17,33H,5-6,11H2,1H3,(H2,27,28,29)
InChIKeyKWCRGGWPJJAKMM-UHFFFAOYSA-N
MW456.48 g/mol
LogP3.93
Rot. Bonds4

About 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one

3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one (PubChem CID 58008724) has the molecular formula C25H21FN6O2 and a molecular weight of 456.48 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one
PubChem CID58008724
Molecular FormulaC25H21FN6O2
Molecular Weight456.48 g/mol
Exact Mass456.17
IUPAC Name3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C3CC3)c(=O)c12
InChIInChI=1S/C25H21FN6O2/c1-13-3-2-4-14-8-18(32(17-5-6-17)25(34)20(13)14)11-31-24-21(23(27)28-12-29-24)22(30-31)15-7-16(26)10-19(33)9-15/h2-4,7-10,12,17,33H,5-6,11H2,1H3,(H2,27,28,29)
InChIKeyKWCRGGWPJJAKMM-UHFFFAOYSA-N
XLogP3.93
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one (CID 58008724) is 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4cc(O)cc(F)c4)c4c(N)ncnc43)n(C3CC3)c(=O)c12.
What is the InChIKey of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one?
The InChIKey is KWCRGGWPJJAKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O2/c1-13-3-2-4-14-8-18(32(17-5-6-17)25(34)20(13)14)11-31-24-21(23(27)28-12-29-24)22(30-31)15-7-16(26)10-19(33)9-15/h2-4,7-10,12,17,33H,5-6,11H2,1H3,(H2,27,28,29).
What are the key properties of 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one?
3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one has a molecular weight of 456.48 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-cyclopropyl-8-methylisoquinolin-1-one is sourced from PubChem (CID 58008724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).