2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid

C18H15ClN6O3 — CID 69081952

IUPAC2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid
SMILESO=C(O)COc1nc(CCNc2ncnc3nc[nH]c23)cc2cccc(Cl)c12
InChIInChI=1S/C18H15ClN6O3/c19-12-3-1-2-10-6-11(25-18(14(10)12)28-7-13(26)27)4-5-20-16-15-17(22-8-21-15)24-9-23-16/h1-3,6,8-9H,4-5,7H2,(H,26,27)(H2,20,21,22,23,24)
InChIKeyKEJQSKOIMWCCMU-UHFFFAOYSA-N
MW398.81 g/mol
LogP2.67
Rot. Bonds7

About 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid

2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid (PubChem CID 69081952) has the molecular formula C18H15ClN6O3 and a molecular weight of 398.81 g/mol. Its IUPAC name is 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid
PubChem CID69081952
Molecular FormulaC18H15ClN6O3
Molecular Weight398.81 g/mol
Exact Mass398.09
IUPAC Name2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid
SMILESO=C(O)COc1nc(CCNc2ncnc3nc[nH]c23)cc2cccc(Cl)c12
InChIInChI=1S/C18H15ClN6O3/c19-12-3-1-2-10-6-11(25-18(14(10)12)28-7-13(26)27)4-5-20-16-15-17(22-8-21-15)24-9-23-16/h1-3,6,8-9H,4-5,7H2,(H,26,27)(H2,20,21,22,23,24)
InChIKeyKEJQSKOIMWCCMU-UHFFFAOYSA-N
XLogP2.67
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid?
The IUPAC name of 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid (CID 69081952) is 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid?
The canonical SMILES for 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid is O=C(O)COc1nc(CCNc2ncnc3nc[nH]c23)cc2cccc(Cl)c12.
What is the InChIKey of 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid?
The InChIKey is KEJQSKOIMWCCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O3/c19-12-3-1-2-10-6-11(25-18(14(10)12)28-7-13(26)27)4-5-20-16-15-17(22-8-21-15)24-9-23-16/h1-3,6,8-9H,4-5,7H2,(H,26,27)(H2,20,21,22,23,24).
What are the key properties of 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid?
2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid has a molecular weight of 398.81 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetic acid is sourced from PubChem (CID 69081952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).