3-[[2-(2-hydroxyethylamino)-7H-purin-6-yl]amino]phenol

C13H14N6O2 — CID 122178656

IUPAC3-[[2-(2-hydroxyethylamino)-7H-purin-6-yl]amino]phenol
SMILESOCCNc1nc(Nc2cccc(O)c2)c2[nH]cnc2n1
InChIInChI=1S/C13H14N6O2/c20-5-4-14-13-18-11-10(15-7-16-11)12(19-13)17-8-2-1-3-9(21)6-8/h1-3,6-7,20-21H,4-5H2,(H3,14,15,16,17,18,19)
InChIKeyZKQRDVHCVIFESI-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.21
Rot. Bonds5

About 3-[[2-(2-hydroxyethylamino)-7H-purin-6-yl]amino]phenol

3-[[2-(2-hydroxyethylamino)-7H-purin-6-yl]amino]phenol (PubChem CID 122178656) has the molecular formula C13H14N6O2 and a molecular weight of 286.30 g/mol. Its IUPAC name is 3-[[2-(2-hydroxyethylamino)-7H-purin-6-yl]amino]phenol.

Molecular Properties

Compound Name3-[[2-(2-hydroxyethylamino)-7H-purin-6-yl]amino]phenol
PubChem CID122178656
Molecular FormulaC13H14N6O2
Molecular Weight286.30 g/mol
Exact Mass286.12
IUPAC Name3-[[2-(2-hydroxyethylamino)-7H-purin-6-yl]amino]phenol
SMILESOCCNc1nc(Nc2cccc(O)c2)c2[nH]cnc2n1
InChIInChI=1S/C13H14N6O2/c20-5-4-14-13-18-11-10(15-7-16-11)12(19-13)17-8-2-1-3-9(21)6-8/h1-3,6-7,20-21H,4-5H2,(H3,14,15,16,17,18,19)
InChIKeyZKQRDVHCVIFESI-UHFFFAOYSA-N
XLogP1.21
TPSA118.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-hydroxyethylamino)-7H-purin-6-yl]amino]phenol?
The IUPAC name of 3-[[2-(2-hydroxyethylamino)-7H-purin-6-yl]amino]phenol (CID 122178656) is 3-[[2-(2-hydroxyethylamino)-7H-purin-6-yl]amino]phenol.
What is the SMILES notation for 3-[[2-(2-hydroxyethylamino)-7H-purin-6-yl]amino]phenol?
The canonical SMILES for 3-[[2-(2-hydroxyethylamino)-7H-purin-6-yl]amino]phenol is OCCNc1nc(Nc2cccc(O)c2)c2[nH]cnc2n1.
What is the InChIKey of 3-[[2-(2-hydroxyethylamino)-7H-purin-6-yl]amino]phenol?
The InChIKey is ZKQRDVHCVIFESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O2/c20-5-4-14-13-18-11-10(15-7-16-11)12(19-13)17-8-2-1-3-9(21)6-8/h1-3,6-7,20-21H,4-5H2,(H3,14,15,16,17,18,19).
What are the key properties of 3-[[2-(2-hydroxyethylamino)-7H-purin-6-yl]amino]phenol?
3-[[2-(2-hydroxyethylamino)-7H-purin-6-yl]amino]phenol has a molecular weight of 286.30 g/mol, XLogP of 1.21, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-hydroxyethylamino)-7H-purin-6-yl]amino]phenol is sourced from PubChem (CID 122178656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).