[1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol

C25H25F3N6O — CID 117082494

IUPAC[1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1c1nc(NCc2ccccc2)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C25H25F3N6O/c26-25(27,28)19-10-8-18(9-11-19)14-33-16-30-21-22(29-13-17-5-2-1-3-6-17)31-24(32-23(21)33)34-12-4-7-20(34)15-35/h1-3,5-6,8-11,16,20,35H,4,7,12-15H2,(H,29,31,32)
InChIKeyLMOIAYOIWAYGMZ-UHFFFAOYSA-N
MW482.51 g/mol
LogP4.47
Rot. Bonds7

About [1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol

[1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol (PubChem CID 117082494) has the molecular formula C25H25F3N6O and a molecular weight of 482.51 g/mol. Its IUPAC name is [1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol
PubChem CID117082494
Molecular FormulaC25H25F3N6O
Molecular Weight482.51 g/mol
Exact Mass482.20
IUPAC Name[1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol
SMILESOCC1CCCN1c1nc(NCc2ccccc2)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C25H25F3N6O/c26-25(27,28)19-10-8-18(9-11-19)14-33-16-30-21-22(29-13-17-5-2-1-3-6-17)31-24(32-23(21)33)34-12-4-7-20(34)15-35/h1-3,5-6,8-11,16,20,35H,4,7,12-15H2,(H,29,31,32)
InChIKeyLMOIAYOIWAYGMZ-UHFFFAOYSA-N
XLogP4.47
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol (CID 117082494) is [1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol is OCC1CCCN1c1nc(NCc2ccccc2)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of [1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol?
The InChIKey is LMOIAYOIWAYGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O/c26-25(27,28)19-10-8-18(9-11-19)14-33-16-30-21-22(29-13-17-5-2-1-3-6-17)31-24(32-23(21)33)34-12-4-7-20(34)15-35/h1-3,5-6,8-11,16,20,35H,4,7,12-15H2,(H,29,31,32).
What are the key properties of [1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol?
[1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol has a molecular weight of 482.51 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(benzylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 117082494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).