8-fluoro-N-[(1S)-1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8,9-dihydro-7H-purin-6-amine

C22H26FN7O3S — CID 70829282

IUPAC8-fluoro-N-[(1S)-1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8,9-dihydro-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2c1NC(F)N2)c1cc2ccccc2c(OC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C22H26FN7O3S/c1-13(26-19-18-20(25-12-24-19)29-22(23)28-18)17-11-14-5-3-4-6-16(14)21(27-17)33-15-7-9-30(10-8-15)34(2,31)32/h3-6,11-13,15,22,28H,7-10H2,1-2H3,(H2,24,25,26,29)/t13-,22?/m0/s1
InChIKeyLHCVJLGPCPBPAG-JHAYDQECSA-N
MW487.56 g/mol
LogP3.09
Rot. Bonds6

About 8-fluoro-N-[(1S)-1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8,9-dihydro-7H-purin-6-amine

8-fluoro-N-[(1S)-1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8,9-dihydro-7H-purin-6-amine (PubChem CID 70829282) has the molecular formula C22H26FN7O3S and a molecular weight of 487.56 g/mol. Its IUPAC name is 8-fluoro-N-[(1S)-1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8,9-dihydro-7H-purin-6-amine.

Molecular Properties

Compound Name8-fluoro-N-[(1S)-1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8,9-dihydro-7H-purin-6-amine
PubChem CID70829282
Molecular FormulaC22H26FN7O3S
Molecular Weight487.56 g/mol
Exact Mass487.18
IUPAC Name8-fluoro-N-[(1S)-1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8,9-dihydro-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2c1NC(F)N2)c1cc2ccccc2c(OC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C22H26FN7O3S/c1-13(26-19-18-20(25-12-24-19)29-22(23)28-18)17-11-14-5-3-4-6-16(14)21(27-17)33-15-7-9-30(10-8-15)34(2,31)32/h3-6,11-13,15,22,28H,7-10H2,1-2H3,(H2,24,25,26,29)/t13-,22?/m0/s1
InChIKeyLHCVJLGPCPBPAG-JHAYDQECSA-N
XLogP3.09
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 8-fluoro-N-[(1S)-1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8,9-dihydro-7H-purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[(1S)-1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8,9-dihydro-7H-purin-6-amine?
The IUPAC name of 8-fluoro-N-[(1S)-1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8,9-dihydro-7H-purin-6-amine (CID 70829282) is 8-fluoro-N-[(1S)-1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8,9-dihydro-7H-purin-6-amine.
What is the SMILES notation for 8-fluoro-N-[(1S)-1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8,9-dihydro-7H-purin-6-amine?
The canonical SMILES for 8-fluoro-N-[(1S)-1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8,9-dihydro-7H-purin-6-amine is C[C@H](Nc1ncnc2c1NC(F)N2)c1cc2ccccc2c(OC2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 8-fluoro-N-[(1S)-1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8,9-dihydro-7H-purin-6-amine?
The InChIKey is LHCVJLGPCPBPAG-JHAYDQECSA-N. The full InChI is InChI=1S/C22H26FN7O3S/c1-13(26-19-18-20(25-12-24-19)29-22(23)28-18)17-11-14-5-3-4-6-16(14)21(27-17)33-15-7-9-30(10-8-15)34(2,31)32/h3-6,11-13,15,22,28H,7-10H2,1-2H3,(H2,24,25,26,29)/t13-,22?/m0/s1.
What are the key properties of 8-fluoro-N-[(1S)-1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8,9-dihydro-7H-purin-6-amine?
8-fluoro-N-[(1S)-1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8,9-dihydro-7H-purin-6-amine has a molecular weight of 487.56 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[(1S)-1-[1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8,9-dihydro-7H-purin-6-amine is sourced from PubChem (CID 70829282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).