ethyl 5-[6-chloro-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylate

C20H17ClN4O3 — CID 42637513

IUPACethyl 5-[6-chloro-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2nc3c(Cl)ncnc3n2CCc2ccccc2)o1
InChIInChI=1S/C20H17ClN4O3/c1-2-27-20(26)15-9-8-14(28-15)18-24-16-17(21)22-12-23-19(16)25(18)11-10-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3
InChIKeyQBYHSVLZAHIGHW-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.16
Rot. Bonds6

About ethyl 5-[6-chloro-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylate

ethyl 5-[6-chloro-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylate (PubChem CID 42637513) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is ethyl 5-[6-chloro-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[6-chloro-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylate
PubChem CID42637513
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Nameethyl 5-[6-chloro-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2nc3c(Cl)ncnc3n2CCc2ccccc2)o1
InChIInChI=1S/C20H17ClN4O3/c1-2-27-20(26)15-9-8-14(28-15)18-24-16-17(21)22-12-23-19(16)25(18)11-10-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3
InChIKeyQBYHSVLZAHIGHW-UHFFFAOYSA-N
XLogP4.16
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[6-chloro-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylate?
The IUPAC name of ethyl 5-[6-chloro-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylate (CID 42637513) is ethyl 5-[6-chloro-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylate.
What is the SMILES notation for ethyl 5-[6-chloro-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylate?
The canonical SMILES for ethyl 5-[6-chloro-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylate is CCOC(=O)c1ccc(-c2nc3c(Cl)ncnc3n2CCc2ccccc2)o1.
What is the InChIKey of ethyl 5-[6-chloro-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylate?
The InChIKey is QBYHSVLZAHIGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-2-27-20(26)15-9-8-14(28-15)18-24-16-17(21)22-12-23-19(16)25(18)11-10-13-6-4-3-5-7-13/h3-9,12H,2,10-11H2,1H3.
What are the key properties of ethyl 5-[6-chloro-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylate?
ethyl 5-[6-chloro-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylate has a molecular weight of 396.83 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[6-chloro-9-(2-phenylethyl)purin-8-yl]furan-2-carboxylate is sourced from PubChem (CID 42637513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).