3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one

C24H22FN7O — CID 118044033

IUPAC3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one
SMILESCCC(Nc1nc(N)nc2nc[nH]c12)c1cc2ccc(F)cc2c(=O)n1-c1ccccc1C
InChIInChI=1S/C24H22FN7O/c1-3-17(29-22-20-21(28-12-27-20)30-24(26)31-22)19-10-14-8-9-15(25)11-16(14)23(33)32(19)18-7-5-4-6-13(18)2/h4-12,17H,3H2,1-2H3,(H4,26,27,28,29,30,31)
InChIKeyKBENEGBKUUVKGG-UHFFFAOYSA-N
MW443.49 g/mol
LogP4.25
Rot. Bonds5

About 3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one

3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 118044033) has the molecular formula C24H22FN7O and a molecular weight of 443.49 g/mol. Its IUPAC name is 3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID118044033
Molecular FormulaC24H22FN7O
Molecular Weight443.49 g/mol
Exact Mass443.19
IUPAC Name3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one
SMILESCCC(Nc1nc(N)nc2nc[nH]c12)c1cc2ccc(F)cc2c(=O)n1-c1ccccc1C
InChIInChI=1S/C24H22FN7O/c1-3-17(29-22-20-21(28-12-27-20)30-24(26)31-22)19-10-14-8-9-15(25)11-16(14)23(33)32(19)18-7-5-4-6-13(18)2/h4-12,17H,3H2,1-2H3,(H4,26,27,28,29,30,31)
InChIKeyKBENEGBKUUVKGG-UHFFFAOYSA-N
XLogP4.25
TPSA114.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one (CID 118044033) is 3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one is CCC(Nc1nc(N)nc2nc[nH]c12)c1cc2ccc(F)cc2c(=O)n1-c1ccccc1C.
What is the InChIKey of 3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is KBENEGBKUUVKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O/c1-3-17(29-22-20-21(28-12-27-20)30-24(26)31-22)19-10-14-8-9-15(25)11-16(14)23(33)32(19)18-7-5-4-6-13(18)2/h4-12,17H,3H2,1-2H3,(H4,26,27,28,29,30,31).
What are the key properties of 3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one?
3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 443.49 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-amino-7H-purin-6-yl)amino]propyl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 118044033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).