8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

C24H22N6O — CID 67950705

IUPAC8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H22N6O/c1-3-18(29-23-21-22(26-13-25-21)27-14-28-23)19-12-16-9-7-8-15(2)20(16)24(31)30(19)17-10-5-4-6-11-17/h4-14,18H,3H2,1-2H3,(H2,25,26,27,28,29)/t18-/m0/s1
InChIKeyTVVSRSDERKNKLW-SFHVURJKSA-N
MW410.48 g/mol
LogP4.53
Rot. Bonds5

About 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one

8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one (PubChem CID 67950705) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
PubChem CID67950705
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
SMILESCC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C24H22N6O/c1-3-18(29-23-21-22(26-13-25-21)27-14-28-23)19-12-16-9-7-8-15(2)20(16)24(31)30(19)17-10-5-4-6-11-17/h4-14,18H,3H2,1-2H3,(H2,25,26,27,28,29)/t18-/m0/s1
InChIKeyTVVSRSDERKNKLW-SFHVURJKSA-N
XLogP4.53
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one with MolForge

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Related Compounds

2-(4-fluorophenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 58008757
2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118044215
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
8-methyl-2-piperidin-4-yl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 90131012
8-chloro-2-(2,6-difluorophenyl)-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043824
8-chloro-2-(2-methyl-3-pyridinyl)-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 122501917
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-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-(3-fluoro-5-methylphenyl)-8-methyl-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;8-methyl-2-(4-methylphenyl)-3-[1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one;2-(1-methylpiperidin-4-yl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 157162289
2-(2,3-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 122501889
8-chloro-3-[(1S)-2-methyl-1-(7H-purin-6-ylamino)propyl]-2-phenylisoquinolin-1-one
CID 50905710
8-chloro-2-(2,3-dichlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043749

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The IUPAC name of 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one (CID 67950705) is 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one.
What is the SMILES notation for 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The canonical SMILES for 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one is CC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(C)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
The InChIKey is TVVSRSDERKNKLW-SFHVURJKSA-N. The full InChI is InChI=1S/C24H22N6O/c1-3-18(29-23-21-22(26-13-25-21)27-14-28-23)19-12-16-9-7-8-15(2)20(16)24(31)30(19)17-10-5-4-6-11-17/h4-14,18H,3H2,1-2H3,(H2,25,26,27,28,29)/t18-/m0/s1.
What are the key properties of 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one?
8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one has a molecular weight of 410.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one is sourced from PubChem (CID 67950705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).