2-chloro-9-[(4-methoxyphenyl)methyl]-6-thiophen-2-ylpurine

C17H13ClN4OS — CID 52947021

IUPAC2-chloro-9-[(4-methoxyphenyl)methyl]-6-thiophen-2-ylpurine
SMILESCOc1ccc(Cn2cnc3c(-c4cccs4)nc(Cl)nc32)cc1
InChIInChI=1S/C17H13ClN4OS/c1-23-12-6-4-11(5-7-12)9-22-10-19-15-14(13-3-2-8-24-13)20-17(18)21-16(15)22/h2-8,10H,9H2,1H3
InChIKeyGGTVKGNUVZBJED-UHFFFAOYSA-N
MW356.84 g/mol
LogP4.27
Rot. Bonds4

About 2-chloro-9-[(4-methoxyphenyl)methyl]-6-thiophen-2-ylpurine

2-chloro-9-[(4-methoxyphenyl)methyl]-6-thiophen-2-ylpurine (PubChem CID 52947021) has the molecular formula C17H13ClN4OS and a molecular weight of 356.84 g/mol. Its IUPAC name is 2-chloro-9-[(4-methoxyphenyl)methyl]-6-thiophen-2-ylpurine.

Molecular Properties

Compound Name2-chloro-9-[(4-methoxyphenyl)methyl]-6-thiophen-2-ylpurine
PubChem CID52947021
Molecular FormulaC17H13ClN4OS
Molecular Weight356.84 g/mol
Exact Mass356.05
IUPAC Name2-chloro-9-[(4-methoxyphenyl)methyl]-6-thiophen-2-ylpurine
SMILESCOc1ccc(Cn2cnc3c(-c4cccs4)nc(Cl)nc32)cc1
InChIInChI=1S/C17H13ClN4OS/c1-23-12-6-4-11(5-7-12)9-22-10-19-15-14(13-3-2-8-24-13)20-17(18)21-16(15)22/h2-8,10H,9H2,1H3
InChIKeyGGTVKGNUVZBJED-UHFFFAOYSA-N
XLogP4.27
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.84
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-[(4-methoxyphenyl)methyl]-6-thiophen-2-ylpurine?
The IUPAC name of 2-chloro-9-[(4-methoxyphenyl)methyl]-6-thiophen-2-ylpurine (CID 52947021) is 2-chloro-9-[(4-methoxyphenyl)methyl]-6-thiophen-2-ylpurine.
What is the SMILES notation for 2-chloro-9-[(4-methoxyphenyl)methyl]-6-thiophen-2-ylpurine?
The canonical SMILES for 2-chloro-9-[(4-methoxyphenyl)methyl]-6-thiophen-2-ylpurine is COc1ccc(Cn2cnc3c(-c4cccs4)nc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-9-[(4-methoxyphenyl)methyl]-6-thiophen-2-ylpurine?
The InChIKey is GGTVKGNUVZBJED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4OS/c1-23-12-6-4-11(5-7-12)9-22-10-19-15-14(13-3-2-8-24-13)20-17(18)21-16(15)22/h2-8,10H,9H2,1H3.
What are the key properties of 2-chloro-9-[(4-methoxyphenyl)methyl]-6-thiophen-2-ylpurine?
2-chloro-9-[(4-methoxyphenyl)methyl]-6-thiophen-2-ylpurine has a molecular weight of 356.84 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-[(4-methoxyphenyl)methyl]-6-thiophen-2-ylpurine is sourced from PubChem (CID 52947021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).