2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]purine

C21H25F2N5O2S — CID 86765033

IUPAC2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]purine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(Cc3ccccc3S(C)(=O)=O)c2n1
InChIInChI=1S/C21H25F2N5O2S/c1-20(2,3)19-25-17(27-10-9-21(22,23)12-27)16-18(26-19)28(13-24-16)11-14-7-5-6-8-15(14)31(4,29)30/h5-8,13H,9-12H2,1-4H3
InChIKeyRQIZGUXBXLQPJX-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.42
Rot. Bonds4

About 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]purine

2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]purine (PubChem CID 86765033) has the molecular formula C21H25F2N5O2S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]purine.

Molecular Properties

Compound Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]purine
PubChem CID86765033
Molecular FormulaC21H25F2N5O2S
Molecular Weight449.53 g/mol
Exact Mass449.17
IUPAC Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]purine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(Cc3ccccc3S(C)(=O)=O)c2n1
InChIInChI=1S/C21H25F2N5O2S/c1-20(2,3)19-25-17(27-10-9-21(22,23)12-27)16-18(26-19)28(13-24-16)11-14-7-5-6-8-15(14)31(4,29)30/h5-8,13H,9-12H2,1-4H3
InChIKeyRQIZGUXBXLQPJX-UHFFFAOYSA-N
XLogP3.42
TPSA80.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]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 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]purine?
The IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]purine (CID 86765033) is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]purine.
What is the SMILES notation for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]purine?
The canonical SMILES for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]purine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(Cc3ccccc3S(C)(=O)=O)c2n1.
What is the InChIKey of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]purine?
The InChIKey is RQIZGUXBXLQPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O2S/c1-20(2,3)19-25-17(27-10-9-21(22,23)12-27)16-18(26-19)28(13-24-16)11-14-7-5-6-8-15(14)31(4,29)30/h5-8,13H,9-12H2,1-4H3.
What are the key properties of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]purine?
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]purine has a molecular weight of 449.53 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(2-methylsulfonylphenyl)methyl]purine is sourced from PubChem (CID 86765033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).