3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one

C25H24N6O2 — CID 58008984

IUPAC3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C(C)C)c(=O)c12
InChIInChI=1S/C25H24N6O2/c1-14(2)31-18(10-16-7-4-6-15(3)20(16)25(31)33)12-30-24-21(23(26)27-13-28-24)22(29-30)17-8-5-9-19(32)11-17/h4-11,13-14,32H,12H2,1-3H3,(H2,26,27,28)
InChIKeyVMULJYBGDRIPNF-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.03
Rot. Bonds4

About 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one

3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one (PubChem CID 58008984) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
PubChem CID58008984
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C(C)C)c(=O)c12
InChIInChI=1S/C25H24N6O2/c1-14(2)31-18(10-16-7-4-6-15(3)20(16)25(31)33)12-30-24-21(23(26)27-13-28-24)22(29-30)17-8-5-9-19(32)11-17/h4-11,13-14,32H,12H2,1-3H3,(H2,26,27,28)
InChIKeyVMULJYBGDRIPNF-UHFFFAOYSA-N
XLogP4.03
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.03
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-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one (CID 58008984) is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(-c4cccc(O)c4)c4c(N)ncnc43)n(C(C)C)c(=O)c12.
What is the InChIKey of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one?
The InChIKey is VMULJYBGDRIPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c1-14(2)31-18(10-16-7-4-6-15(3)20(16)25(31)33)12-30-24-21(23(26)27-13-28-24)22(29-30)17-8-5-9-19(32)11-17/h4-11,13-14,32H,12H2,1-3H3,(H2,26,27,28).
What are the key properties of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one?
3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one has a molecular weight of 440.51 g/mol, XLogP of 4.03, 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-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 58008984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).