N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine

C22H23ClFN7O3S — CID 70829286

IUPACN-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine
SMILESC[C@H](Nc1nc(F)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(OC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C22H23ClFN7O3S/c1-12(27-20-18-19(26-11-25-18)29-22(24)30-20)16-10-13-4-3-5-15(23)17(13)21(28-16)34-14-6-8-31(9-7-14)35(2,32)33/h3-5,10-12,14H,6-9H2,1-2H3,(H2,25,26,27,29,30)/t12-/m0/s1
InChIKeyHRUBZOQHSLWIQX-LBPRGKRZSA-N
MW519.99 g/mol
LogP3.67
Rot. Bonds6

About N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine

N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine (PubChem CID 70829286) has the molecular formula C22H23ClFN7O3S and a molecular weight of 519.99 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine
PubChem CID70829286
Molecular FormulaC22H23ClFN7O3S
Molecular Weight519.99 g/mol
Exact Mass519.13
IUPAC NameN-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine
SMILESC[C@H](Nc1nc(F)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(OC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C22H23ClFN7O3S/c1-12(27-20-18-19(26-11-25-18)29-22(24)30-20)16-10-13-4-3-5-15(23)17(13)21(28-16)34-14-6-8-31(9-7-14)35(2,32)33/h3-5,10-12,14H,6-9H2,1-2H3,(H2,25,26,27,29,30)/t12-/m0/s1
InChIKeyHRUBZOQHSLWIQX-LBPRGKRZSA-N
XLogP3.67
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.99
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine (CID 70829286) is N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine is C[C@H](Nc1nc(F)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(OC2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine?
The InChIKey is HRUBZOQHSLWIQX-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H23ClFN7O3S/c1-12(27-20-18-19(26-11-25-18)29-22(24)30-20)16-10-13-4-3-5-15(23)17(13)21(28-16)34-14-6-8-31(9-7-14)35(2,32)33/h3-5,10-12,14H,6-9H2,1-2H3,(H2,25,26,27,29,30)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine?
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine has a molecular weight of 519.99 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine is sourced from PubChem (CID 70829286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).