(2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-propan-2-ylpurin-8-yl]methanone

C21H15ClF2N4O2 — CID 24857103

IUPAC(2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-propan-2-ylpurin-8-yl]methanone
SMILESCC(C)n1c(C(=O)c2ccccc2Cl)nc2cnc(Oc3c(F)cccc3F)nc21
InChIInChI=1S/C21H15ClF2N4O2/c1-11(2)28-19-16(26-20(28)17(29)12-6-3-4-7-13(12)22)10-25-21(27-19)30-18-14(23)8-5-9-15(18)24/h3-11H,1-2H3
InChIKeySWCUPKSQNAITSK-UHFFFAOYSA-N
MW428.83 g/mol
LogP5.36
Rot. Bonds5

About (2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-propan-2-ylpurin-8-yl]methanone

(2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-propan-2-ylpurin-8-yl]methanone (PubChem CID 24857103) has the molecular formula C21H15ClF2N4O2 and a molecular weight of 428.83 g/mol. Its IUPAC name is (2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-propan-2-ylpurin-8-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-propan-2-ylpurin-8-yl]methanone
PubChem CID24857103
Molecular FormulaC21H15ClF2N4O2
Molecular Weight428.83 g/mol
Exact Mass428.09
IUPAC Name(2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-propan-2-ylpurin-8-yl]methanone
SMILESCC(C)n1c(C(=O)c2ccccc2Cl)nc2cnc(Oc3c(F)cccc3F)nc21
InChIInChI=1S/C21H15ClF2N4O2/c1-11(2)28-19-16(26-20(28)17(29)12-6-3-4-7-13(12)22)10-25-21(27-19)30-18-14(23)8-5-9-15(18)24/h3-11H,1-2H3
InChIKeySWCUPKSQNAITSK-UHFFFAOYSA-N
XLogP5.36
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.83
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-propan-2-ylpurin-8-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-propan-2-ylpurin-8-yl]methanone (CID 24857103) is (2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-propan-2-ylpurin-8-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-propan-2-ylpurin-8-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-propan-2-ylpurin-8-yl]methanone is CC(C)n1c(C(=O)c2ccccc2Cl)nc2cnc(Oc3c(F)cccc3F)nc21.
What is the InChIKey of (2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-propan-2-ylpurin-8-yl]methanone?
The InChIKey is SWCUPKSQNAITSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF2N4O2/c1-11(2)28-19-16(26-20(28)17(29)12-6-3-4-7-13(12)22)10-25-21(27-19)30-18-14(23)8-5-9-15(18)24/h3-11H,1-2H3.
What are the key properties of (2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-propan-2-ylpurin-8-yl]methanone?
(2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-propan-2-ylpurin-8-yl]methanone has a molecular weight of 428.83 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[2-(2,6-difluorophenoxy)-9-propan-2-ylpurin-8-yl]methanone is sourced from PubChem (CID 24857103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).