N-[(1S)-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 68747606

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

N-[(1S)-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 68747606) has the molecular formula C27H23ClN8O2 and a molecular weight of 526.99 g/mol. Its IUPAC name is N-[(1S)-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 Name: N-[(1S)-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: 68747606
• Molecular Formula: C27H23ClN8O2
• Molecular Weight: 526.99 g/mol
• Exact Mass: 526.16
• IUPAC Name: N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine
• SMILES: COc1ccc(Cn2cnc3c(N[C@@H](C)c4cc5cccc(Cl)c5c(-c5noc(C)n5)n4)ncnc32)cc1
• InChI: 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)/t15-/m0/s1
• InChIKey: XMWCHGNMNGNPJZ-HNNXBMFYSA-N
• XLogP: 5.62
• TPSA: 116.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.99
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-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-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine (CID 68747606) is N-[(1S)-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-[(1S)-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-[(1S)-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(N[C@@H](C)c4cc5cccc(Cl)c5c(-c5noc(C)n5)n4)ncnc32)cc1.

What is the InChIKey of N-[(1S)-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-HNNXBMFYSA-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)/t15-/m0/s1.

What are the key properties of N-[(1S)-1-[8-chloro-1-(5-methyl-1,2,4-oxadiazol-3-yl)isoquinolin-3-yl]ethyl]-9-[(4-methoxyphenyl)methyl]purin-6-amine?

N-[(1S)-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-[(1S)-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 68747606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).