3-[2-[6-anilino-2-(2-hydroxyethylamino)purin-9-yl]ethyl]phenol

C21H22N6O2 — CID 54592273

IUPAC3-[2-[6-anilino-2-(2-hydroxyethylamino)purin-9-yl]ethyl]phenol
SMILESOCCNc1nc(Nc2ccccc2)c2ncn(CCc3cccc(O)c3)c2n1
InChIInChI=1S/C21H22N6O2/c28-12-10-22-21-25-19(24-16-6-2-1-3-7-16)18-20(26-21)27(14-23-18)11-9-15-5-4-8-17(29)13-15/h1-8,13-14,28-29H,9-12H2,(H2,22,24,25,26)
InChIKeyKGEHYMSXWBXBMF-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.92
Rot. Bonds8

About 3-[2-[6-anilino-2-(2-hydroxyethylamino)purin-9-yl]ethyl]phenol

3-[2-[6-anilino-2-(2-hydroxyethylamino)purin-9-yl]ethyl]phenol (PubChem CID 54592273) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 3-[2-[6-anilino-2-(2-hydroxyethylamino)purin-9-yl]ethyl]phenol.

Molecular Properties

Compound Name3-[2-[6-anilino-2-(2-hydroxyethylamino)purin-9-yl]ethyl]phenol
PubChem CID54592273
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name3-[2-[6-anilino-2-(2-hydroxyethylamino)purin-9-yl]ethyl]phenol
SMILESOCCNc1nc(Nc2ccccc2)c2ncn(CCc3cccc(O)c3)c2n1
InChIInChI=1S/C21H22N6O2/c28-12-10-22-21-25-19(24-16-6-2-1-3-7-16)18-20(26-21)27(14-23-18)11-9-15-5-4-8-17(29)13-15/h1-8,13-14,28-29H,9-12H2,(H2,22,24,25,26)
InChIKeyKGEHYMSXWBXBMF-UHFFFAOYSA-N
XLogP2.92
TPSA108.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-anilino-2-(2-hydroxyethylamino)purin-9-yl]ethyl]phenol?
The IUPAC name of 3-[2-[6-anilino-2-(2-hydroxyethylamino)purin-9-yl]ethyl]phenol (CID 54592273) is 3-[2-[6-anilino-2-(2-hydroxyethylamino)purin-9-yl]ethyl]phenol.
What is the SMILES notation for 3-[2-[6-anilino-2-(2-hydroxyethylamino)purin-9-yl]ethyl]phenol?
The canonical SMILES for 3-[2-[6-anilino-2-(2-hydroxyethylamino)purin-9-yl]ethyl]phenol is OCCNc1nc(Nc2ccccc2)c2ncn(CCc3cccc(O)c3)c2n1.
What is the InChIKey of 3-[2-[6-anilino-2-(2-hydroxyethylamino)purin-9-yl]ethyl]phenol?
The InChIKey is KGEHYMSXWBXBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c28-12-10-22-21-25-19(24-16-6-2-1-3-7-16)18-20(26-21)27(14-23-18)11-9-15-5-4-8-17(29)13-15/h1-8,13-14,28-29H,9-12H2,(H2,22,24,25,26).
What are the key properties of 3-[2-[6-anilino-2-(2-hydroxyethylamino)purin-9-yl]ethyl]phenol?
3-[2-[6-anilino-2-(2-hydroxyethylamino)purin-9-yl]ethyl]phenol has a molecular weight of 390.45 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-anilino-2-(2-hydroxyethylamino)purin-9-yl]ethyl]phenol is sourced from PubChem (CID 54592273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).