ethyl 2-(2-chloro-6-indazol-1-ylpurin-7-yl)propanoate

C17H15ClN6O2 — CID 155103988

IUPACethyl 2-(2-chloro-6-indazol-1-ylpurin-7-yl)propanoate
SMILESCCOC(=O)C(C)n1cnc2nc(Cl)nc(-n3ncc4ccccc43)c21
InChIInChI=1S/C17H15ClN6O2/c1-3-26-16(25)10(2)23-9-19-14-13(23)15(22-17(18)21-14)24-12-7-5-4-6-11(12)8-20-24/h4-10H,3H2,1-2H3
InChIKeyFNXSTIYYKJGWFU-UHFFFAOYSA-N
MW370.80 g/mol
LogP2.94
Rot. Bonds4

About ethyl 2-(2-chloro-6-indazol-1-ylpurin-7-yl)propanoate

ethyl 2-(2-chloro-6-indazol-1-ylpurin-7-yl)propanoate (PubChem CID 155103988) has the molecular formula C17H15ClN6O2 and a molecular weight of 370.80 g/mol. Its IUPAC name is ethyl 2-(2-chloro-6-indazol-1-ylpurin-7-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(2-chloro-6-indazol-1-ylpurin-7-yl)propanoate
PubChem CID155103988
Molecular FormulaC17H15ClN6O2
Molecular Weight370.80 g/mol
Exact Mass370.09
IUPAC Nameethyl 2-(2-chloro-6-indazol-1-ylpurin-7-yl)propanoate
SMILESCCOC(=O)C(C)n1cnc2nc(Cl)nc(-n3ncc4ccccc43)c21
InChIInChI=1S/C17H15ClN6O2/c1-3-26-16(25)10(2)23-9-19-14-13(23)15(22-17(18)21-14)24-12-7-5-4-6-11(12)8-20-24/h4-10H,3H2,1-2H3
InChIKeyFNXSTIYYKJGWFU-UHFFFAOYSA-N
XLogP2.94
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-chloro-6-indazol-1-ylpurin-7-yl)propanoate?
The IUPAC name of ethyl 2-(2-chloro-6-indazol-1-ylpurin-7-yl)propanoate (CID 155103988) is ethyl 2-(2-chloro-6-indazol-1-ylpurin-7-yl)propanoate.
What is the SMILES notation for ethyl 2-(2-chloro-6-indazol-1-ylpurin-7-yl)propanoate?
The canonical SMILES for ethyl 2-(2-chloro-6-indazol-1-ylpurin-7-yl)propanoate is CCOC(=O)C(C)n1cnc2nc(Cl)nc(-n3ncc4ccccc43)c21.
What is the InChIKey of ethyl 2-(2-chloro-6-indazol-1-ylpurin-7-yl)propanoate?
The InChIKey is FNXSTIYYKJGWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN6O2/c1-3-26-16(25)10(2)23-9-19-14-13(23)15(22-17(18)21-14)24-12-7-5-4-6-11(12)8-20-24/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 2-(2-chloro-6-indazol-1-ylpurin-7-yl)propanoate?
ethyl 2-(2-chloro-6-indazol-1-ylpurin-7-yl)propanoate has a molecular weight of 370.80 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-chloro-6-indazol-1-ylpurin-7-yl)propanoate is sourced from PubChem (CID 155103988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).