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

C24H19ClN6O2 — CID 58009049

IUPAC3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one
SMILESNc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIInChI=1S/C24H19ClN6O2/c25-18-6-2-3-13-9-16(31(15-7-8-15)24(33)19(13)18)11-30-23-20(22(26)27-12-28-23)21(29-30)14-4-1-5-17(32)10-14/h1-6,9-10,12,15,32H,7-8,11H2,(H2,26,27,28)
InChIKeyIHFBFGKMHZJUIQ-UHFFFAOYSA-N
MW458.91 g/mol
LogP4.13
Rot. Bonds4

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

3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one (PubChem CID 58009049) has the molecular formula C24H19ClN6O2 and a molecular weight of 458.91 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one
PubChem CID58009049
Molecular FormulaC24H19ClN6O2
Molecular Weight458.91 g/mol
Exact Mass458.13
IUPAC Name3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one
SMILESNc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIInChI=1S/C24H19ClN6O2/c25-18-6-2-3-13-9-16(31(15-7-8-15)24(33)19(13)18)11-30-23-20(22(26)27-12-28-23)21(29-30)14-4-1-5-17(32)10-14/h1-6,9-10,12,15,32H,7-8,11H2,(H2,26,27,28)
InChIKeyIHFBFGKMHZJUIQ-UHFFFAOYSA-N
XLogP4.13
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 54.13
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-chloro-2-cyclopropylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one (CID 58009049) is 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one is Nc1ncnc2c1c(-c1cccc(O)c1)nn2Cc1cc2cccc(Cl)c2c(=O)n1C1CC1.
What is the InChIKey of 3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one?
The InChIKey is IHFBFGKMHZJUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN6O2/c25-18-6-2-3-13-9-16(31(15-7-8-15)24(33)19(13)18)11-30-23-20(22(26)27-12-28-23)21(29-30)14-4-1-5-17(32)10-14/h1-6,9-10,12,15,32H,7-8,11H2,(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-chloro-2-cyclopropylisoquinolin-1-one?
3-[[4-amino-3-(3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-cyclopropylisoquinolin-1-one has a molecular weight of 458.91 g/mol, XLogP of 4.13, 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-chloro-2-cyclopropylisoquinolin-1-one is sourced from PubChem (CID 58009049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).