2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine

C21H25F2N5 — CID 86764913

IUPAC2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine
SMILESCc1ccc(Cn2cnc3c(N4CCC(F)(F)C4)nc(C(C)(C)C)nc32)cc1
InChIInChI=1S/C21H25F2N5/c1-14-5-7-15(8-6-14)11-28-13-24-16-17(27-10-9-21(22,23)12-27)25-19(20(2,3)4)26-18(16)28/h5-8,13H,9-12H2,1-4H3
InChIKeyIGWAAMSVCGBVKT-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.33
Rot. Bonds3

About 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine

2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine (PubChem CID 86764913) has the molecular formula C21H25F2N5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine.

Molecular Properties

Compound Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine
PubChem CID86764913
Molecular FormulaC21H25F2N5
Molecular Weight385.46 g/mol
Exact Mass385.21
IUPAC Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine
SMILESCc1ccc(Cn2cnc3c(N4CCC(F)(F)C4)nc(C(C)(C)C)nc32)cc1
InChIInChI=1S/C21H25F2N5/c1-14-5-7-15(8-6-14)11-28-13-24-16-17(27-10-9-21(22,23)12-27)25-19(20(2,3)4)26-18(16)28/h5-8,13H,9-12H2,1-4H3
InChIKeyIGWAAMSVCGBVKT-UHFFFAOYSA-N
XLogP4.33
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine?
The IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine (CID 86764913) is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine.
What is the SMILES notation for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine?
The canonical SMILES for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine is Cc1ccc(Cn2cnc3c(N4CCC(F)(F)C4)nc(C(C)(C)C)nc32)cc1.
What is the InChIKey of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine?
The InChIKey is IGWAAMSVCGBVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5/c1-14-5-7-15(8-6-14)11-28-13-24-16-17(27-10-9-21(22,23)12-27)25-19(20(2,3)4)26-18(16)28/h5-8,13H,9-12H2,1-4H3.
What are the key properties of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine?
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine has a molecular weight of 385.46 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(4-methylphenyl)methyl]purine is sourced from PubChem (CID 86764913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).