2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

C22H15F3N6O — CID 118044308

IUPAC2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(F)c2c(=O)n1-c1cc(F)ccc1F
InChIInChI=1S/C22H15F3N6O/c1-11(30-21-19-20(27-9-26-19)28-10-29-21)16-7-12-3-2-4-15(25)18(12)22(32)31(16)17-8-13(23)5-6-14(17)24/h2-11H,1H3,(H2,26,27,28,29,30)/t11-/m1/s1
InChIKeyVJZNNEFCNGRQMB-LLVKDONJSA-N
MW436.40 g/mol
LogP4.25
Rot. Bonds4

About 2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (PubChem CID 118044308) has the molecular formula C22H15F3N6O and a molecular weight of 436.40 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
PubChem CID118044308
Molecular FormulaC22H15F3N6O
Molecular Weight436.40 g/mol
Exact Mass436.13
IUPAC Name2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
SMILESC[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(F)c2c(=O)n1-c1cc(F)ccc1F
InChIInChI=1S/C22H15F3N6O/c1-11(30-21-19-20(27-9-26-19)28-10-29-21)16-7-12-3-2-4-15(25)18(12)22(32)31(16)17-8-13(23)5-6-14(17)24/h2-11H,1H3,(H2,26,27,28,29,30)/t11-/m1/s1
InChIKeyVJZNNEFCNGRQMB-LLVKDONJSA-N
XLogP4.25
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dichlorophenyl)-8-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044045
3-(2,4-difluorophenyl)-5-fluoro-2-[(1S)-1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118044232
3-(2,4-difluorophenyl)-5-fluoro-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043712
8-chloro-7-fluoro-2-(4-fluorophenyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044009
8-chloro-2-(2-fluoro-3-pyridinyl)-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044016
8-chloro-2-(2,5-difluorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118043754
8-chloro-2-(4-chlorophenyl)-7-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 118044076
8-chloro-2-(2,5-dimethylphenyl)-7-fluoro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 144835317
2-(3,4-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)propyl]isoquinolin-1-one
CID 118044215
5-fluoro-3-(3-fluorophenyl)-2-[1-(7H-purin-6-ylamino)ethyl]quinazolin-4-one
CID 118043702
8-methyl-2-propan-2-yl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one
CID 58008703
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

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one (CID 118044308) is 2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(F)c2c(=O)n1-c1cc(F)ccc1F.
What is the InChIKey of 2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is VJZNNEFCNGRQMB-LLVKDONJSA-N. The full InChI is InChI=1S/C22H15F3N6O/c1-11(30-21-19-20(27-9-26-19)28-10-29-21)16-7-12-3-2-4-15(25)18(12)22(32)31(16)17-8-13(23)5-6-14(17)24/h2-11H,1H3,(H2,26,27,28,29,30)/t11-/m1/s1.
What are the key properties of 2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one?
2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 436.40 g/mol, XLogP of 4.25, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-8-fluoro-3-[(1R)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 118044308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).