N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine

C26H23ClN6O — CID 68747790

IUPACN-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESC=Cc1nc([C@H](C)Nc2ncnc3c2ncn3Cc2ccc(OC)cc2)cc2cccc(Cl)c12
InChIInChI=1S/C26H23ClN6O/c1-4-21-23-18(6-5-7-20(23)27)12-22(32-21)16(2)31-25-24-26(29-14-28-25)33(15-30-24)13-17-8-10-19(34-3)11-9-17/h4-12,14-16H,1,13H2,2-3H3,(H,28,29,31)/t16-/m0/s1
InChIKeyNYUAVNPJPDLCLM-INIZCTEOSA-N
MW470.96 g/mol
LogP5.90
Rot. Bonds7

About N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine

N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (PubChem CID 68747790) has the molecular formula C26H23ClN6O and a molecular weight of 470.96 g/mol. Its IUPAC name is N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
PubChem CID68747790
Molecular FormulaC26H23ClN6O
Molecular Weight470.96 g/mol
Exact Mass470.16
IUPAC NameN-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESC=Cc1nc([C@H](C)Nc2ncnc3c2ncn3Cc2ccc(OC)cc2)cc2cccc(Cl)c12
InChIInChI=1S/C26H23ClN6O/c1-4-21-23-18(6-5-7-20(23)27)12-22(32-21)16(2)31-25-24-26(29-14-28-25)33(15-30-24)13-17-8-10-19(34-3)11-9-17/h4-12,14-16H,1,13H2,2-3H3,(H,28,29,31)/t16-/m0/s1
InChIKeyNYUAVNPJPDLCLM-INIZCTEOSA-N
XLogP5.90
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (CID 68747790) is N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine is C=Cc1nc([C@H](C)Nc2ncnc3c2ncn3Cc2ccc(OC)cc2)cc2cccc(Cl)c12.
What is the InChIKey of N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is NYUAVNPJPDLCLM-INIZCTEOSA-N. The full InChI is InChI=1S/C26H23ClN6O/c1-4-21-23-18(6-5-7-20(23)27)12-22(32-21)16(2)31-25-24-26(29-14-28-25)33(15-30-24)13-17-8-10-19(34-3)11-9-17/h4-12,14-16H,1,13H2,2-3H3,(H,28,29,31)/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine has a molecular weight of 470.96 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(8-chloro-1-ethenylisoquinolin-3-yl)ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 68747790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).