6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine

C22H17ClN4O2 — CID 169004666

IUPAC6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine
SMILESClc1nc(-c2ccco2)nc2c1nc(C#Cc1ccccc1)n2C1CCCCO1
InChIInChI=1S/C22H17ClN4O2/c23-20-19-22(26-21(25-20)16-9-6-14-28-16)27(18-10-4-5-13-29-18)17(24-19)12-11-15-7-2-1-3-8-15/h1-3,6-9,14,18H,4-5,10,13H2
InChIKeyFPHVOFQZDFLYHE-UHFFFAOYSA-N
MW404.86 g/mol
LogP4.84
Rot. Bonds2

About 6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine

6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine (PubChem CID 169004666) has the molecular formula C22H17ClN4O2 and a molecular weight of 404.86 g/mol. Its IUPAC name is 6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine.

Molecular Properties

Compound Name6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine
PubChem CID169004666
Molecular FormulaC22H17ClN4O2
Molecular Weight404.86 g/mol
Exact Mass404.10
IUPAC Name6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine
SMILESClc1nc(-c2ccco2)nc2c1nc(C#Cc1ccccc1)n2C1CCCCO1
InChIInChI=1S/C22H17ClN4O2/c23-20-19-22(26-21(25-20)16-9-6-14-28-16)27(18-10-4-5-13-29-18)17(24-19)12-11-15-7-2-1-3-8-15/h1-3,6-9,14,18H,4-5,10,13H2
InChIKeyFPHVOFQZDFLYHE-UHFFFAOYSA-N
XLogP4.84
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine?
The IUPAC name of 6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine (CID 169004666) is 6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine.
What is the SMILES notation for 6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine?
The canonical SMILES for 6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine is Clc1nc(-c2ccco2)nc2c1nc(C#Cc1ccccc1)n2C1CCCCO1.
What is the InChIKey of 6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine?
The InChIKey is FPHVOFQZDFLYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2/c23-20-19-22(26-21(25-20)16-9-6-14-28-16)27(18-10-4-5-13-29-18)17(24-19)12-11-15-7-2-1-3-8-15/h1-3,6-9,14,18H,4-5,10,13H2.
What are the key properties of 6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine?
6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine has a molecular weight of 404.86 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(furan-2-yl)-9-(oxan-2-yl)-8-(2-phenylethynyl)purine is sourced from PubChem (CID 169004666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).