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

C26H27F3N6O2 — CID 117079048

IUPAC4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
SMILESOCC1CCCN1c1nc(NCCc2ccc(O)cc2)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C26H27F3N6O2/c27-26(28,29)19-7-3-18(4-8-19)14-34-16-31-22-23(30-12-11-17-5-9-21(37)10-6-17)32-25(33-24(22)34)35-13-1-2-20(35)15-36/h3-10,16,20,36-37H,1-2,11-15H2,(H,30,32,33)
InChIKeyPWWBXUSQAQAHSJ-UHFFFAOYSA-N
MW512.54 g/mol
LogP4.21
Rot. Bonds8

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

4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol (PubChem CID 117079048) has the molecular formula C26H27F3N6O2 and a molecular weight of 512.54 g/mol. Its IUPAC name is 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
PubChem CID117079048
Molecular FormulaC26H27F3N6O2
Molecular Weight512.54 g/mol
Exact Mass512.21
IUPAC Name4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol
SMILESOCC1CCCN1c1nc(NCCc2ccc(O)cc2)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C26H27F3N6O2/c27-26(28,29)19-7-3-18(4-8-19)14-34-16-31-22-23(30-12-11-17-5-9-21(37)10-6-17)32-25(33-24(22)34)35-13-1-2-20(35)15-36/h3-10,16,20,36-37H,1-2,11-15H2,(H,30,32,33)
InChIKeyPWWBXUSQAQAHSJ-UHFFFAOYSA-N
XLogP4.21
TPSA99.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol (CID 117079048) is 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol is OCC1CCCN1c1nc(NCCc2ccc(O)cc2)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
The InChIKey is PWWBXUSQAQAHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O2/c27-26(28,29)19-7-3-18(4-8-19)14-34-16-31-22-23(30-12-11-17-5-9-21(37)10-6-17)32-25(33-24(22)34)35-13-1-2-20(35)15-36/h3-10,16,20,36-37H,1-2,11-15H2,(H,30,32,33).
What are the key properties of 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol?
4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol has a molecular weight of 512.54 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]ethyl]phenol is sourced from PubChem (CID 117079048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).