3-[(6-amino-4,5-dihydropurin-9-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one

C22H19FN6O — CID 70802226

IUPAC3-[(6-amino-4,5-dihydropurin-9-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(CN3C=NC4C(N)=NC=NC43)n(-c3ccccc3F)c(=O)c12
InChIInChI=1S/C22H19FN6O/c1-13-5-4-6-14-9-15(10-28-12-27-19-20(24)25-11-26-21(19)28)29(22(30)18(13)14)17-8-3-2-7-16(17)23/h2-9,11-12,19,21H,10H2,1H3,(H2,24,25,26)
InChIKeyZPWSAJWQUOYVAP-UHFFFAOYSA-N
MW402.43 g/mol
LogP2.38
Rot. Bonds3

About 3-[(6-amino-4,5-dihydropurin-9-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one

3-[(6-amino-4,5-dihydropurin-9-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one (PubChem CID 70802226) has the molecular formula C22H19FN6O and a molecular weight of 402.43 g/mol. Its IUPAC name is 3-[(6-amino-4,5-dihydropurin-9-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(6-amino-4,5-dihydropurin-9-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
PubChem CID70802226
Molecular FormulaC22H19FN6O
Molecular Weight402.43 g/mol
Exact Mass402.16
IUPAC Name3-[(6-amino-4,5-dihydropurin-9-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(CN3C=NC4C(N)=NC=NC43)n(-c3ccccc3F)c(=O)c12
InChIInChI=1S/C22H19FN6O/c1-13-5-4-6-14-9-15(10-28-12-27-19-20(24)25-11-26-21(19)28)29(22(30)18(13)14)17-8-3-2-7-16(17)23/h2-9,11-12,19,21H,10H2,1H3,(H2,24,25,26)
InChIKeyZPWSAJWQUOYVAP-UHFFFAOYSA-N
XLogP2.38
TPSA88.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-4,5-dihydropurin-9-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?
The IUPAC name of 3-[(6-amino-4,5-dihydropurin-9-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one (CID 70802226) is 3-[(6-amino-4,5-dihydropurin-9-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one.
What is the SMILES notation for 3-[(6-amino-4,5-dihydropurin-9-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?
The canonical SMILES for 3-[(6-amino-4,5-dihydropurin-9-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one is Cc1cccc2cc(CN3C=NC4C(N)=NC=NC43)n(-c3ccccc3F)c(=O)c12.
What is the InChIKey of 3-[(6-amino-4,5-dihydropurin-9-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?
The InChIKey is ZPWSAJWQUOYVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O/c1-13-5-4-6-14-9-15(10-28-12-27-19-20(24)25-11-26-21(19)28)29(22(30)18(13)14)17-8-3-2-7-16(17)23/h2-9,11-12,19,21H,10H2,1H3,(H2,24,25,26).
What are the key properties of 3-[(6-amino-4,5-dihydropurin-9-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one?
3-[(6-amino-4,5-dihydropurin-9-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one has a molecular weight of 402.43 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-4,5-dihydropurin-9-yl)methyl]-2-(2-fluorophenyl)-8-methylisoquinolin-1-one is sourced from PubChem (CID 70802226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).