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

C23H26ClN7O3S — CID 70828886

IUPACN-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8-methyl-7H-purin-6-amine
SMILESCc1nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(OC4CCN(S(C)(=O)=O)CC4)n3)c2[nH]1
InChIInChI=1S/C23H26ClN7O3S/c1-13(27-21-20-22(26-12-25-21)29-14(2)28-20)18-11-15-5-4-6-17(24)19(15)23(30-18)34-16-7-9-31(10-8-16)35(3,32)33/h4-6,11-13,16H,7-10H2,1-3H3,(H2,25,26,27,28,29)/t13-/m0/s1
InChIKeyFXMKQUKKEWXDCC-ZDUSSCGKSA-N
MW516.03 g/mol
LogP3.84
Rot. Bonds6

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

N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8-methyl-7H-purin-6-amine (PubChem CID 70828886) has the molecular formula C23H26ClN7O3S and a molecular weight of 516.03 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8-methyl-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8-methyl-7H-purin-6-amine
PubChem CID70828886
Molecular FormulaC23H26ClN7O3S
Molecular Weight516.03 g/mol
Exact Mass515.15
IUPAC NameN-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8-methyl-7H-purin-6-amine
SMILESCc1nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(OC4CCN(S(C)(=O)=O)CC4)n3)c2[nH]1
InChIInChI=1S/C23H26ClN7O3S/c1-13(27-21-20-22(26-12-25-21)29-14(2)28-20)18-11-15-5-4-6-17(24)19(15)23(30-18)34-16-7-9-31(10-8-16)35(3,32)33/h4-6,11-13,16H,7-10H2,1-3H3,(H2,25,26,27,28,29)/t13-/m0/s1
InChIKeyFXMKQUKKEWXDCC-ZDUSSCGKSA-N
XLogP3.84
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.03
LogP ≤ 53.84
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]-8-methyl-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8-methyl-7H-purin-6-amine (CID 70828886) is N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8-methyl-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8-methyl-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8-methyl-7H-purin-6-amine is Cc1nc2ncnc(N[C@@H](C)c3cc4cccc(Cl)c4c(OC4CCN(S(C)(=O)=O)CC4)n3)c2[nH]1.
What is the InChIKey of N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8-methyl-7H-purin-6-amine?
The InChIKey is FXMKQUKKEWXDCC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H26ClN7O3S/c1-13(27-21-20-22(26-12-25-21)29-14(2)28-20)18-11-15-5-4-6-17(24)19(15)23(30-18)34-16-7-9-31(10-8-16)35(3,32)33/h4-6,11-13,16H,7-10H2,1-3H3,(H2,25,26,27,28,29)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8-methyl-7H-purin-6-amine?
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-8-methyl-7H-purin-6-amine has a molecular weight of 516.03 g/mol, XLogP of 3.84, 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]-8-methyl-7H-purin-6-amine is sourced from PubChem (CID 70828886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).