3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one

C26H22N6O2 — CID 126756216

IUPAC3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(C#CC(C)O)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C26H22N6O2/c1-16-7-6-8-18-13-20(32(26(34)22(16)18)19-9-4-3-5-10-19)14-31-25-23(24(27)28-15-29-25)21(30-31)12-11-17(2)33/h3-10,13,15,17,33H,14H2,1-2H3,(H2,27,28,29)
InChIKeyPEAGMLPHDIVTRH-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.80
Rot. Bonds3

About 3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one

3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one (PubChem CID 126756216) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
PubChem CID126756216
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Name3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc(Cn3nc(C#CC(C)O)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C26H22N6O2/c1-16-7-6-8-18-13-20(32(26(34)22(16)18)19-9-4-3-5-10-19)14-31-25-23(24(27)28-15-29-25)21(30-31)12-11-17(2)33/h3-10,13,15,17,33H,14H2,1-2H3,(H2,27,28,29)
InChIKeyPEAGMLPHDIVTRH-UHFFFAOYSA-N
XLogP2.80
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one (CID 126756216) is 3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one is Cc1cccc2cc(Cn3nc(C#CC(C)O)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?
The InChIKey is PEAGMLPHDIVTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-16-7-6-8-18-13-20(32(26(34)22(16)18)19-9-4-3-5-10-19)14-31-25-23(24(27)28-15-29-25)21(30-31)12-11-17(2)33/h3-10,13,15,17,33H,14H2,1-2H3,(H2,27,28,29).
What are the key properties of 3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one?
3-[[4-amino-3-(3-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one has a molecular weight of 450.50 g/mol, XLogP of 2.80, 3 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-hydroxybut-1-ynyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 126756216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).