9-[1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]purin-6-amine

C17H17F3N6 — CID 166308713

IUPAC9-[1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]purin-6-amine
SMILESNc1ncnc2c1ncn2C1CCN(CC(F)(F)c2ccc(F)cc2)C1
InChIInChI=1S/C17H17F3N6/c18-12-3-1-11(2-4-12)17(19,20)8-25-6-5-13(7-25)26-10-24-14-15(21)22-9-23-16(14)26/h1-4,9-10,13H,5-8H2,(H2,21,22,23)
InChIKeyKUBSJLZBUOIRTM-UHFFFAOYSA-N
MW362.36 g/mol
LogP2.59
Rot. Bonds4

About 9-[1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]purin-6-amine

9-[1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]purin-6-amine (PubChem CID 166308713) has the molecular formula C17H17F3N6 and a molecular weight of 362.36 g/mol. Its IUPAC name is 9-[1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]purin-6-amine.

Molecular Properties

Compound Name9-[1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]purin-6-amine
PubChem CID166308713
Molecular FormulaC17H17F3N6
Molecular Weight362.36 g/mol
Exact Mass362.15
IUPAC Name9-[1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]purin-6-amine
SMILESNc1ncnc2c1ncn2C1CCN(CC(F)(F)c2ccc(F)cc2)C1
InChIInChI=1S/C17H17F3N6/c18-12-3-1-11(2-4-12)17(19,20)8-25-6-5-13(7-25)26-10-24-14-15(21)22-9-23-16(14)26/h1-4,9-10,13H,5-8H2,(H2,21,22,23)
InChIKeyKUBSJLZBUOIRTM-UHFFFAOYSA-N
XLogP2.59
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]piperidin-4-amine
CID 118938536
9-[(3S)-piperidin-3-yl]purin-6-amine
CID 51050700
1-[3-(6-aminopurin-9-yl)pyrrolidin-1-yl]-2-[1-(methoxymethyl)cyclopropyl]ethanone
CID 166307599
[(1R,3R)-3-(6-aminopurin-9-yl)-1-fluorocyclopentyl]methanol
CID 11230472
[3-(6-aminopurin-9-yl)cyclopentyl]-oxophosphanium
CID 173294631
[(1R,2S)-2-(6-aminopurin-9-yl)cyclobutyl]methanol
CID 15332075
9-[(1R,2S,5S)-6-oxabicyclo[3.1.0]hexan-2-yl]purin-6-amine
CID 10584868
9-(3,3-diphosphorosocyclopentyl)purin-6-amine
CID 57063873
9-cyclopent-2-en-1-ylpurin-6-amine
CID 15673657
4-(aminomethyl)-2-(6-aminopurin-9-yl)cyclopentan-1-ol
CID 144745895
9-[5-(trityloxymethyl)oxolan-2-yl]purin-6-amine
CID 18516769
(2S,3R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxan-3-ol
CID 10611714

Frequently Asked Questions

What is the IUPAC name of 9-[1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]purin-6-amine?
The IUPAC name of 9-[1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]purin-6-amine (CID 166308713) is 9-[1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]purin-6-amine.
What is the SMILES notation for 9-[1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]purin-6-amine?
The canonical SMILES for 9-[1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]purin-6-amine is Nc1ncnc2c1ncn2C1CCN(CC(F)(F)c2ccc(F)cc2)C1.
What is the InChIKey of 9-[1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]purin-6-amine?
The InChIKey is KUBSJLZBUOIRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N6/c18-12-3-1-11(2-4-12)17(19,20)8-25-6-5-13(7-25)26-10-24-14-15(21)22-9-23-16(14)26/h1-4,9-10,13H,5-8H2,(H2,21,22,23).
What are the key properties of 9-[1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]purin-6-amine?
9-[1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]purin-6-amine has a molecular weight of 362.36 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[2,2-difluoro-2-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]purin-6-amine is sourced from PubChem (CID 166308713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).