2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-ethylpurine

C15H21F2N5 — CID 86764915

IUPAC2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-ethylpurine
SMILESCCn1cnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C15H21F2N5/c1-5-21-9-18-10-11(21)19-13(14(2,3)4)20-12(10)22-7-6-15(16,17)8-22/h9H,5-8H2,1-4H3
InChIKeyTUJJQLWDMACFDX-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.99
Rot. Bonds2

About 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-ethylpurine

2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-ethylpurine (PubChem CID 86764915) has the molecular formula C15H21F2N5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-ethylpurine.

Molecular Properties

Compound Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-ethylpurine
PubChem CID86764915
Molecular FormulaC15H21F2N5
Molecular Weight309.36 g/mol
Exact Mass309.18
IUPAC Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-ethylpurine
SMILESCCn1cnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C15H21F2N5/c1-5-21-9-18-10-11(21)19-13(14(2,3)4)20-12(10)22-7-6-15(16,17)8-22/h9H,5-8H2,1-4H3
InChIKeyTUJJQLWDMACFDX-UHFFFAOYSA-N
XLogP2.99
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-ethylpurine with MolForge

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

Launch Full Analysis

Related Compounds

9-Ethyladenine
CID 7
8-Bromo-9-ethyladenine
CID 5248753
9-Cyclopentyladenine
CID 12852
N-Cyclopentyl-9-methyl-9H-purin-6-amine
CID 4401
9-Propyl-9h-purin-6-amine
CID 247436
N,N-dibutyl-7H-purin-6-amine
CID 2155055
9-(3-Methyl-but-2-enyl)-9H-purin-6-ylamine
CID 10655770
9-cyclopropyl-9H-purin-6-amine
CID 414708
6-(pyrrolidin-1-yl)-9H-purine
CID 756690
8-Bromo-9-butyl-9H-purin-6-amine
CID 11608719
8-Bromo-9-isopropyl-9H-adenine
CID 44572292
8-Bromo-9-(sec-butyl)-9H-adenine
CID 44572295

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-ethylpurine?
The IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-ethylpurine (CID 86764915) is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-ethylpurine.
What is the SMILES notation for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-ethylpurine?
The canonical SMILES for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-ethylpurine is CCn1cnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21.
What is the InChIKey of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-ethylpurine?
The InChIKey is TUJJQLWDMACFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N5/c1-5-21-9-18-10-11(21)19-13(14(2,3)4)20-12(10)22-7-6-15(16,17)8-22/h9H,5-8H2,1-4H3.
What are the key properties of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-ethylpurine?
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-ethylpurine has a molecular weight of 309.36 g/mol, XLogP of 2.99, 2 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-ethylpurine is sourced from PubChem (CID 86764915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).