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

C22H24ClN7O3S — CID 71142724

IUPACN-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C22H24ClN7O3S/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-4-3-5-16(23)18(14)22(29-17)33-15-6-8-30(9-7-15)34(2,31)32/h3-5,10-13,15H,6-9H2,1-2H3,(H2,24,25,26,27,28)/t13-/m0/s1
InChIKeyLRVSEUNHGVHJKX-ZDUSSCGKSA-N
MW502.00 g/mol
LogP3.53
Rot. Bonds6

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

N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine (PubChem CID 71142724) has the molecular formula C22H24ClN7O3S and a molecular weight of 502.00 g/mol. Its IUPAC name is N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
PubChem CID71142724
Molecular FormulaC22H24ClN7O3S
Molecular Weight502.00 g/mol
Exact Mass501.13
IUPAC NameN-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine
SMILESC[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(OC2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C22H24ClN7O3S/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-4-3-5-16(23)18(14)22(29-17)33-15-6-8-30(9-7-15)34(2,31)32/h3-5,10-13,15H,6-9H2,1-2H3,(H2,24,25,26,27,28)/t13-/m0/s1
InChIKeyLRVSEUNHGVHJKX-ZDUSSCGKSA-N
XLogP3.53
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.00
LogP ≤ 53.53
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]-7H-purin-6-amine?
The IUPAC name of N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine (CID 71142724) is N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine.
What is the SMILES notation for N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
The canonical SMILES for N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine is C[C@H](Nc1ncnc2nc[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]-7H-purin-6-amine?
The InChIKey is LRVSEUNHGVHJKX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24ClN7O3S/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-4-3-5-16(23)18(14)22(29-17)33-15-6-8-30(9-7-15)34(2,31)32/h3-5,10-13,15H,6-9H2,1-2H3,(H2,24,25,26,27,28)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine?
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-7H-purin-6-amine has a molecular weight of 502.00 g/mol, XLogP of 3.53, 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]-7H-purin-6-amine is sourced from PubChem (CID 71142724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).