2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol

C20H23F3N6O2 — CID 117081150

IUPAC2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
SMILESOCCNc1nc(N2CCCC2CO)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H23F3N6O2/c21-20(22,23)14-5-3-13(4-6-14)10-28-12-25-16-17(24-7-9-30)26-19(27-18(16)28)29-8-1-2-15(29)11-31/h3-6,12,15,30-31H,1-2,7-11H2,(H,24,26,27)
InChIKeyUGEIMQIWFPWVEL-UHFFFAOYSA-N
MW436.44 g/mol
LogP2.26
Rot. Bonds7

About 2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol

2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol (PubChem CID 117081150) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
PubChem CID117081150
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol
SMILESOCCNc1nc(N2CCCC2CO)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H23F3N6O2/c21-20(22,23)14-5-3-13(4-6-14)10-28-12-25-16-17(24-7-9-30)26-19(27-18(16)28)29-8-1-2-15(29)11-31/h3-6,12,15,30-31H,1-2,7-11H2,(H,24,26,27)
InChIKeyUGEIMQIWFPWVEL-UHFFFAOYSA-N
XLogP2.26
TPSA99.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol?
The IUPAC name of 2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol (CID 117081150) is 2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol?
The canonical SMILES for 2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol is OCCNc1nc(N2CCCC2CO)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol?
The InChIKey is UGEIMQIWFPWVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c21-20(22,23)14-5-3-13(4-6-14)10-28-12-25-16-17(24-7-9-30)26-19(27-18(16)28)29-8-1-2-15(29)11-31/h3-6,12,15,30-31H,1-2,7-11H2,(H,24,26,27).
What are the key properties of 2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol?
2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol has a molecular weight of 436.44 g/mol, XLogP of 2.26, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethanol is sourced from PubChem (CID 117081150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).