N-[1-[8-chloro-1-(4-methylsulfonylpiperazin-1-yl)isoquinolin-3-yl]ethyl]purin-6-amine

C21H21ClN8O2S — CID 90916368

IUPACN-[1-[8-chloro-1-(4-methylsulfonylpiperazin-1-yl)isoquinolin-3-yl]ethyl]purin-6-amine
SMILESCC(Nc1ncnc2c1N=C=N2)c1cc2cccc(Cl)c2c(N2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C21H21ClN8O2S/c1-13(27-20-18-19(24-11-23-18)25-12-26-20)16-10-14-4-3-5-15(22)17(14)21(28-16)29-6-8-30(9-7-29)33(2,31)32/h3-5,10,12-13H,6-9H2,1-2H3,(H,25,26,27)
InChIKeyINXBKQARTMCDSV-UHFFFAOYSA-N
MW484.97 g/mol
LogP3.38
Rot. Bonds5

About N-[1-[8-chloro-1-(4-methylsulfonylpiperazin-1-yl)isoquinolin-3-yl]ethyl]purin-6-amine

N-[1-[8-chloro-1-(4-methylsulfonylpiperazin-1-yl)isoquinolin-3-yl]ethyl]purin-6-amine (PubChem CID 90916368) has the molecular formula C21H21ClN8O2S and a molecular weight of 484.97 g/mol. Its IUPAC name is N-[1-[8-chloro-1-(4-methylsulfonylpiperazin-1-yl)isoquinolin-3-yl]ethyl]purin-6-amine.

Molecular Properties

Compound NameN-[1-[8-chloro-1-(4-methylsulfonylpiperazin-1-yl)isoquinolin-3-yl]ethyl]purin-6-amine
PubChem CID90916368
Molecular FormulaC21H21ClN8O2S
Molecular Weight484.97 g/mol
Exact Mass484.12
IUPAC NameN-[1-[8-chloro-1-(4-methylsulfonylpiperazin-1-yl)isoquinolin-3-yl]ethyl]purin-6-amine
SMILESCC(Nc1ncnc2c1N=C=N2)c1cc2cccc(Cl)c2c(N2CCN(S(C)(=O)=O)CC2)n1
InChIInChI=1S/C21H21ClN8O2S/c1-13(27-20-18-19(24-11-23-18)25-12-26-20)16-10-14-4-3-5-15(22)17(14)21(28-16)29-6-8-30(9-7-29)33(2,31)32/h3-5,10,12-13H,6-9H2,1-2H3,(H,25,26,27)
InChIKeyINXBKQARTMCDSV-UHFFFAOYSA-N
XLogP3.38
TPSA116.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.97
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-(8-chloro-1-morpholin-4-ylisoquinolin-3-yl)ethyl]-7H-purin-6-amine
CID 78032857
N-[(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 69097668
(1S)-1-[8-chloro-1-(4-methylpiperazin-1-yl)isoquinolin-3-yl]ethanamine
CID 68747598
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]-2-fluoro-7H-purin-6-amine
CID 70829286
N-[(1S)-1-[8-chloro-1-(1-methylsulfonylpiperidin-4-yl)oxyisoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazin-8-amine
CID 69097727
1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethylcarbamic acid
CID 66777049
[3-[1-[(5-amino-6-methylpyrimidin-4-yl)amino]ethyl]-8-chloroisoquinolin-1-yl]-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 123428572
[8-chloro-3-[(1S)-1-[(5-fluoro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]isoquinolin-1-yl]-morpholin-4-ylmethanone
CID 69097751
N-[1-[8-chloro-1-(morpholin-4-ylmethyl)isoquinolin-3-yl]ethyl]-7H-purin-6-amine
CID 76512557
tert-butyl-[(1S)-1-[8-chloro-2-(4-methylsulfonylpiperazin-1-yl)quinolin-3-yl]ethyl]carbamic acid
CID 118893551
2-chloro-4-(4-methylsulfonylpiperazin-1-yl)quinazoline
CID 62993464
N-[(1S)-1-(5-chloro-4-pyrrolidin-1-ylquinazolin-2-yl)ethyl]-7H-purin-6-amine
CID 71142696

Frequently Asked Questions

What is the IUPAC name of N-[1-[8-chloro-1-(4-methylsulfonylpiperazin-1-yl)isoquinolin-3-yl]ethyl]purin-6-amine?
The IUPAC name of N-[1-[8-chloro-1-(4-methylsulfonylpiperazin-1-yl)isoquinolin-3-yl]ethyl]purin-6-amine (CID 90916368) is N-[1-[8-chloro-1-(4-methylsulfonylpiperazin-1-yl)isoquinolin-3-yl]ethyl]purin-6-amine.
What is the SMILES notation for N-[1-[8-chloro-1-(4-methylsulfonylpiperazin-1-yl)isoquinolin-3-yl]ethyl]purin-6-amine?
The canonical SMILES for N-[1-[8-chloro-1-(4-methylsulfonylpiperazin-1-yl)isoquinolin-3-yl]ethyl]purin-6-amine is CC(Nc1ncnc2c1N=C=N2)c1cc2cccc(Cl)c2c(N2CCN(S(C)(=O)=O)CC2)n1.
What is the InChIKey of N-[1-[8-chloro-1-(4-methylsulfonylpiperazin-1-yl)isoquinolin-3-yl]ethyl]purin-6-amine?
The InChIKey is INXBKQARTMCDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O2S/c1-13(27-20-18-19(24-11-23-18)25-12-26-20)16-10-14-4-3-5-15(22)17(14)21(28-16)29-6-8-30(9-7-29)33(2,31)32/h3-5,10,12-13H,6-9H2,1-2H3,(H,25,26,27).
What are the key properties of N-[1-[8-chloro-1-(4-methylsulfonylpiperazin-1-yl)isoquinolin-3-yl]ethyl]purin-6-amine?
N-[1-[8-chloro-1-(4-methylsulfonylpiperazin-1-yl)isoquinolin-3-yl]ethyl]purin-6-amine has a molecular weight of 484.97 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-chloro-1-(4-methylsulfonylpiperazin-1-yl)isoquinolin-3-yl]ethyl]purin-6-amine is sourced from PubChem (CID 90916368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).