2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

C25H23FN6O — CID 122501889

IUPAC2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)cc2c(=O)n1-c1cccc(C)c1C
InChIInChI=1S/C25H23FN6O/c1-4-19(31-24-22-23(28-12-27-22)29-13-30-24)21-10-16-8-9-17(26)11-18(16)25(33)32(21)20-7-5-6-14(2)15(20)3/h5-13,19H,4H2,1-3H3,(H2,27,28,29,30,31)/t19-/m0/s1
InChIKeySTMJXAIOXHYWPH-IBGZPJMESA-N
MW442.50 g/mol
LogP4.98
Rot. Bonds5

About 2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one (PubChem CID 122501889) has the molecular formula C25H23FN6O and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
PubChem CID122501889
Molecular FormulaC25H23FN6O
Molecular Weight442.50 g/mol
Exact Mass442.19
IUPAC Name2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)cc2c(=O)n1-c1cccc(C)c1C
InChIInChI=1S/C25H23FN6O/c1-4-19(31-24-22-23(28-12-27-22)29-13-30-24)21-10-16-8-9-17(26)11-18(16)25(33)32(21)20-7-5-6-14(2)15(20)3/h5-13,19H,4H2,1-3H3,(H2,27,28,29,30,31)/t19-/m0/s1
InChIKeySTMJXAIOXHYWPH-IBGZPJMESA-N
XLogP4.98
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one with MolForge

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Related Compounds

7-fluoro-2-(2-methylphenyl)-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 144835336
2-(3,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043775
2-(3,5-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118044235
3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one
CID 118044033
2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 58008757
8-chloro-2-(2,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043754
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 67950705
8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043749
8-chloro-2-(2-methyl-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 122501917
2-cyclopropyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(2-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 158122077
2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118044215
8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043824

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The IUPAC name of 2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one (CID 122501889) is 2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one.
What is the SMILES notation for 2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The canonical SMILES for 2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one is CC[C@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)cc2c(=O)n1-c1cccc(C)c1C.
What is the InChIKey of 2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The InChIKey is STMJXAIOXHYWPH-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23FN6O/c1-4-19(31-24-22-23(28-12-27-22)29-13-30-24)21-10-16-8-9-17(26)11-18(16)25(33)32(21)20-7-5-6-14(2)15(20)3/h5-13,19H,4H2,1-3H3,(H2,27,28,29,30,31)/t19-/m0/s1.
What are the key properties of 2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one has a molecular weight of 442.50 g/mol, XLogP of 4.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one is sourced from PubChem (CID 122501889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).