1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-ol

C21H24F3N5O — CID 86763485

IUPAC1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-ol
SMILESCC(C)(C)c1nc(N2CCC(O)C2)c2ncn(Cc3ccccc3C(F)(F)F)c2n1
InChIInChI=1S/C21H24F3N5O/c1-20(2,3)19-26-17(28-9-8-14(30)11-28)16-18(27-19)29(12-25-16)10-13-6-4-5-7-15(13)21(22,23)24/h4-7,12,14,30H,8-11H2,1-3H3
InChIKeyGEGYOCBQYZBGHN-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.76
Rot. Bonds3

About 1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-ol

1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-ol (PubChem CID 86763485) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-ol
PubChem CID86763485
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-ol
SMILESCC(C)(C)c1nc(N2CCC(O)C2)c2ncn(Cc3ccccc3C(F)(F)F)c2n1
InChIInChI=1S/C21H24F3N5O/c1-20(2,3)19-26-17(28-9-8-14(30)11-28)16-18(27-19)29(12-25-16)10-13-6-4-5-7-15(13)21(22,23)24/h4-7,12,14,30H,8-11H2,1-3H3
InChIKeyGEGYOCBQYZBGHN-UHFFFAOYSA-N
XLogP3.76
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-ol (CID 86763485) is 1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-ol is CC(C)(C)c1nc(N2CCC(O)C2)c2ncn(Cc3ccccc3C(F)(F)F)c2n1.
What is the InChIKey of 1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-ol?
The InChIKey is GEGYOCBQYZBGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-20(2,3)19-26-17(28-9-8-14(30)11-28)16-18(27-19)29(12-25-16)10-13-6-4-5-7-15(13)21(22,23)24/h4-7,12,14,30H,8-11H2,1-3H3.
What are the key properties of 1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-ol?
1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-ol has a molecular weight of 419.45 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-9-[[2-(trifluoromethyl)phenyl]methyl]purin-6-yl]pyrrolidin-3-ol is sourced from PubChem (CID 86763485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).