9-tert-butyl-8-(2-chlorophenyl)-2-(2,6-difluorophenyl)purine

C21H17ClF2N4 — CID 69423330

IUPAC9-tert-butyl-8-(2-chlorophenyl)-2-(2,6-difluorophenyl)purine
SMILESCC(C)(C)n1c(-c2ccccc2Cl)nc2cnc(-c3c(F)cccc3F)nc21
InChIInChI=1S/C21H17ClF2N4/c1-21(2,3)28-19(12-7-4-5-8-13(12)22)26-16-11-25-18(27-20(16)28)17-14(23)9-6-10-15(17)24/h4-11H,1-3H3
InChIKeyBSBAOVHAQDRIMB-UHFFFAOYSA-N
MW398.84 g/mol
LogP5.85
Rot. Bonds2

About 9-tert-butyl-8-(2-chlorophenyl)-2-(2,6-difluorophenyl)purine

9-tert-butyl-8-(2-chlorophenyl)-2-(2,6-difluorophenyl)purine (PubChem CID 69423330) has the molecular formula C21H17ClF2N4 and a molecular weight of 398.84 g/mol. Its IUPAC name is 9-tert-butyl-8-(2-chlorophenyl)-2-(2,6-difluorophenyl)purine.

Molecular Properties

Compound Name9-tert-butyl-8-(2-chlorophenyl)-2-(2,6-difluorophenyl)purine
PubChem CID69423330
Molecular FormulaC21H17ClF2N4
Molecular Weight398.84 g/mol
Exact Mass398.11
IUPAC Name9-tert-butyl-8-(2-chlorophenyl)-2-(2,6-difluorophenyl)purine
SMILESCC(C)(C)n1c(-c2ccccc2Cl)nc2cnc(-c3c(F)cccc3F)nc21
InChIInChI=1S/C21H17ClF2N4/c1-21(2,3)28-19(12-7-4-5-8-13(12)22)26-16-11-25-18(27-20(16)28)17-14(23)9-6-10-15(17)24/h4-11H,1-3H3
InChIKeyBSBAOVHAQDRIMB-UHFFFAOYSA-N
XLogP5.85
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.84
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-tert-butyl-8-(2-chlorophenyl)-2-(2,6-difluorophenyl)purine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-8-(2-chlorophenyl)-2-(2,6-difluorophenyl)purine?
The IUPAC name of 9-tert-butyl-8-(2-chlorophenyl)-2-(2,6-difluorophenyl)purine (CID 69423330) is 9-tert-butyl-8-(2-chlorophenyl)-2-(2,6-difluorophenyl)purine.
What is the SMILES notation for 9-tert-butyl-8-(2-chlorophenyl)-2-(2,6-difluorophenyl)purine?
The canonical SMILES for 9-tert-butyl-8-(2-chlorophenyl)-2-(2,6-difluorophenyl)purine is CC(C)(C)n1c(-c2ccccc2Cl)nc2cnc(-c3c(F)cccc3F)nc21.
What is the InChIKey of 9-tert-butyl-8-(2-chlorophenyl)-2-(2,6-difluorophenyl)purine?
The InChIKey is BSBAOVHAQDRIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4/c1-21(2,3)28-19(12-7-4-5-8-13(12)22)26-16-11-25-18(27-20(16)28)17-14(23)9-6-10-15(17)24/h4-11H,1-3H3.
What are the key properties of 9-tert-butyl-8-(2-chlorophenyl)-2-(2,6-difluorophenyl)purine?
9-tert-butyl-8-(2-chlorophenyl)-2-(2,6-difluorophenyl)purine has a molecular weight of 398.84 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-8-(2-chlorophenyl)-2-(2,6-difluorophenyl)purine is sourced from PubChem (CID 69423330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).