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

C16H20F5N5 — CID 86765034

IUPAC2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(CCC(F)(F)F)c2n1
InChIInChI=1S/C16H20F5N5/c1-14(2,3)13-23-11(25-6-4-15(17,18)8-25)10-12(24-13)26(9-22-10)7-5-16(19,20)21/h9H,4-8H2,1-3H3
InChIKeyHATNBGQKIBHLOZ-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.92
Rot. Bonds3

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

2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine (PubChem CID 86765034) has the molecular formula C16H20F5N5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine.

Molecular Properties

Compound Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine
PubChem CID86765034
Molecular FormulaC16H20F5N5
Molecular Weight377.36 g/mol
Exact Mass377.16
IUPAC Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(CCC(F)(F)F)c2n1
InChIInChI=1S/C16H20F5N5/c1-14(2,3)13-23-11(25-6-4-15(17,18)8-25)10-12(24-13)26(9-22-10)7-5-16(19,20)21/h9H,4-8H2,1-3H3
InChIKeyHATNBGQKIBHLOZ-UHFFFAOYSA-N
XLogP3.92
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine 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
9-Cyclopentyladenine
CID 12852
9-Propyl-9h-purin-6-amine
CID 247436
8-Bromo-9-butyl-9H-purin-6-amine
CID 11608719
9-Butyl-9H-purin-6-amine
CID 75929
N,N,9-Trimethyl-9H-purin-6-amine
CID 221105
9-isopropyl-9H-purin-6-amine
CID 414707
8-bromo-9-isobutyl-9H-purin-6-amine
CID 44572355
9-(sec-Butyl)-9H-adenine
CID 44572293
6-(4-Ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-2-pyrrolidin-1-ylpurine
CID 142588387
6-(4-Ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine
CID 155095258
7-Ethyl-7h-purin-6-amine
CID 185566

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine?
The IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine (CID 86765034) is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine.
What is the SMILES notation for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine?
The canonical SMILES for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(CCC(F)(F)F)c2n1.
What is the InChIKey of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine?
The InChIKey is HATNBGQKIBHLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F5N5/c1-14(2,3)13-23-11(25-6-4-15(17,18)8-25)10-12(24-13)26(9-22-10)7-5-16(19,20)21/h9H,4-8H2,1-3H3.
What are the key properties of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine?
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine has a molecular weight of 377.36 g/mol, XLogP of 3.92, 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-(3,3,3-trifluoropropyl)purine is sourced from PubChem (CID 86765034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).