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

C22H23Cl2N7O3S — CID 71142651

IUPAC8-chloro-N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc(Cl)[nH]c12)c1cc2cccc(Cl)c2c(OC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C22H23Cl2N7O3S/c1-12(27-19-18-20(26-11-25-19)30-22(24)29-18)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
InChIKeyNVGTXPWNWFESCV-LBPRGKRZSA-N
MW536.45 g/mol
LogP4.18
Rot. Bonds6

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

8-chloro-N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 71142651) has the molecular formula C22H23Cl2N7O3S and a molecular weight of 536.45 g/mol. Its IUPAC name is 8-chloro-N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound Name8-chloro-N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID71142651
Molecular FormulaC22H23Cl2N7O3S
Molecular Weight536.45 g/mol
Exact Mass535.10
IUPAC Name8-chloro-N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc(Cl)[nH]c12)c1cc2cccc(Cl)c2c(OC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C22H23Cl2N7O3S/c1-12(27-19-18-20(26-11-25-19)30-22(24)29-18)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
InChIKeyNVGTXPWNWFESCV-LBPRGKRZSA-N
XLogP4.18
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The IUPAC name of 8-chloro-N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine (CID 71142651) is 8-chloro-N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for 8-chloro-N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for 8-chloro-N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine is C[C@H](Nc1ncnc2nc(Cl)[nH]c12)c1cc2cccc(Cl)c2c(OC2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of 8-chloro-N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The InChIKey is NVGTXPWNWFESCV-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H23Cl2N7O3S/c1-12(27-19-18-20(26-11-25-19)30-22(24)29-18)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 8-chloro-N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
8-chloro-N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 536.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine is sourced from PubChem (CID 71142651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).