3-[[4-amino-3-(2H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C24H20N10O — CID 58008591

IUPAC3-[[4-amino-3-(2H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3nn[nH]n3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C24H20N10O/c1-13-6-3-4-9-17(13)34-16(10-15-8-5-7-14(2)18(15)24(34)35)11-33-23-19(21(25)26-12-27-23)20(30-33)22-28-31-32-29-22/h3-10,12H,11H2,1-2H3,(H2,25,26,27)(H,28,29,31,32)
InChIKeyPCRNHKWMERBFRU-UHFFFAOYSA-N
MW464.49 g/mol
LogP2.56
Rot. Bonds4

About 3-[[4-amino-3-(2H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

3-[[4-amino-3-(2H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 58008591) has the molecular formula C24H20N10O and a molecular weight of 464.49 g/mol. Its IUPAC name is 3-[[4-amino-3-(2H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[[4-amino-3-(2H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID58008591
Molecular FormulaC24H20N10O
Molecular Weight464.49 g/mol
Exact Mass464.18
IUPAC Name3-[[4-amino-3-(2H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCc1ccccc1-n1c(Cn2nc(-c3nn[nH]n3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C24H20N10O/c1-13-6-3-4-9-17(13)34-16(10-15-8-5-7-14(2)18(15)24(34)35)11-33-23-19(21(25)26-12-27-23)20(30-33)22-28-31-32-29-22/h3-10,12H,11H2,1-2H3,(H2,25,26,27)(H,28,29,31,32)
InChIKeyPCRNHKWMERBFRU-UHFFFAOYSA-N
XLogP2.56
TPSA146.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-3-(2H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[[4-amino-3-(2H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 58008591) is 3-[[4-amino-3-(2H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[[4-amino-3-(2H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[[4-amino-3-(2H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is Cc1ccccc1-n1c(Cn2nc(-c3nn[nH]n3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of 3-[[4-amino-3-(2H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is PCRNHKWMERBFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N10O/c1-13-6-3-4-9-17(13)34-16(10-15-8-5-7-14(2)18(15)24(34)35)11-33-23-19(21(25)26-12-27-23)20(30-33)22-28-31-32-29-22/h3-10,12H,11H2,1-2H3,(H2,25,26,27)(H,28,29,31,32).
What are the key properties of 3-[[4-amino-3-(2H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
3-[[4-amino-3-(2H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 464.49 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-3-(2H-tetrazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 58008591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).