N-[1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine

C27H23ClN8O2 — CID 68747607

IUPACN-[1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(NC(C)c4cc5cccc(Cl)c5c(-c5noc(C)n5)n4)ncnc32)cc1
InChIInChI=1S/C27H23ClN8O2/c1-15(21-11-18-5-4-6-20(28)22(18)23(34-21)26-33-16(2)38-35-26)32-25-24-27(30-13-29-25)36(14-31-24)12-17-7-9-19(37-3)10-8-17/h4-11,13-15H,12H2,1-3H3,(H,29,30,32)
InChIKeyXMWCHGNMNGNPJZ-UHFFFAOYSA-N
MW526.99 g/mol
LogP5.62
Rot. Bonds7

About N-[1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine

N-[1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (PubChem CID 68747607) has the molecular formula C27H23ClN8O2 and a molecular weight of 526.99 g/mol. Its IUPAC name is N-[1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound NameN-[1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
PubChem CID68747607
Molecular FormulaC27H23ClN8O2
Molecular Weight526.99 g/mol
Exact Mass526.16
IUPAC NameN-[1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(Cn2cnc3c(NC(C)c4cc5cccc(Cl)c5c(-c5noc(C)n5)n4)ncnc32)cc1
InChIInChI=1S/C27H23ClN8O2/c1-15(21-11-18-5-4-6-20(28)22(18)23(34-21)26-33-16(2)38-35-26)32-25-24-27(30-13-29-25)36(14-31-24)12-17-7-9-19(37-3)10-8-17/h4-11,13-15H,12H2,1-3H3,(H,29,30,32)
InChIKeyXMWCHGNMNGNPJZ-UHFFFAOYSA-N
XLogP5.62
TPSA116.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.99
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The IUPAC name of N-[1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (CID 68747607) is N-[1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for N-[1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for N-[1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine is COc1ccc(Cn2cnc3c(NC(C)c4cc5cccc(Cl)c5c(-c5noc(C)n5)n4)ncnc32)cc1.
What is the InChIKey of N-[1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
The InChIKey is XMWCHGNMNGNPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN8O2/c1-15(21-11-18-5-4-6-20(28)22(18)23(34-21)26-33-16(2)38-35-26)32-25-24-27(30-13-29-25)36(14-31-24)12-17-7-9-19(37-3)10-8-17/h4-11,13-15H,12H2,1-3H3,(H,29,30,32).
What are the key properties of N-[1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?
N-[1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine has a molecular weight of 526.99 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 68747607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).