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

C19H17ClN6O3 — CID 69083092

IUPACmethyl 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate
SMILESCOC(=O)COc1nc(CCNc2ncnc3nc[nH]c23)cc2cccc(Cl)c12
InChIInChI=1S/C19H17ClN6O3/c1-28-14(27)8-29-19-15-11(3-2-4-13(15)20)7-12(26-19)5-6-21-17-16-18(23-9-22-16)25-10-24-17/h2-4,7,9-10H,5-6,8H2,1H3,(H2,21,22,23,24,25)
InChIKeyFKPZISBRPJLJFB-UHFFFAOYSA-N
MW412.84 g/mol
LogP2.76
Rot. Bonds7

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

methyl 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate (PubChem CID 69083092) has the molecular formula C19H17ClN6O3 and a molecular weight of 412.84 g/mol. Its IUPAC name is methyl 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate
PubChem CID69083092
Molecular FormulaC19H17ClN6O3
Molecular Weight412.84 g/mol
Exact Mass412.11
IUPAC Namemethyl 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate
SMILESCOC(=O)COc1nc(CCNc2ncnc3nc[nH]c23)cc2cccc(Cl)c12
InChIInChI=1S/C19H17ClN6O3/c1-28-14(27)8-29-19-15-11(3-2-4-13(15)20)7-12(26-19)5-6-21-17-16-18(23-9-22-16)25-10-24-17/h2-4,7,9-10H,5-6,8H2,1H3,(H2,21,22,23,24,25)
InChIKeyFKPZISBRPJLJFB-UHFFFAOYSA-N
XLogP2.76
TPSA114.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate?
The IUPAC name of methyl 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate (CID 69083092) is methyl 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate.
What is the SMILES notation for methyl 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate?
The canonical SMILES for methyl 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate is COC(=O)COc1nc(CCNc2ncnc3nc[nH]c23)cc2cccc(Cl)c12.
What is the InChIKey of methyl 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate?
The InChIKey is FKPZISBRPJLJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3/c1-28-14(27)8-29-19-15-11(3-2-4-13(15)20)7-12(26-19)5-6-21-17-16-18(23-9-22-16)25-10-24-17/h2-4,7,9-10H,5-6,8H2,1H3,(H2,21,22,23,24,25).
What are the key properties of methyl 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate?
methyl 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate has a molecular weight of 412.84 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-chloro-3-[2-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]oxyacetate is sourced from PubChem (CID 69083092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).