2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol

C16H20N6O — CID 117080503

IUPAC2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol
SMILESCC(C)n1cnc2c(NCCO)nc(-c3cccc(N)c3)nc21
InChIInChI=1S/C16H20N6O/c1-10(2)22-9-19-13-15(18-6-7-23)20-14(21-16(13)22)11-4-3-5-12(17)8-11/h3-5,8-10,23H,6-7,17H2,1-2H3,(H,18,20,21)
InChIKeyWNTNHCSOTGPKOL-UHFFFAOYSA-N
MW312.38 g/mol
LogP2.06
Rot. Bonds5

About 2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol

2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol (PubChem CID 117080503) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol
PubChem CID117080503
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol
SMILESCC(C)n1cnc2c(NCCO)nc(-c3cccc(N)c3)nc21
InChIInChI=1S/C16H20N6O/c1-10(2)22-9-19-13-15(18-6-7-23)20-14(21-16(13)22)11-4-3-5-12(17)8-11/h3-5,8-10,23H,6-7,17H2,1-2H3,(H,18,20,21)
InChIKeyWNTNHCSOTGPKOL-UHFFFAOYSA-N
XLogP2.06
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol?
The IUPAC name of 2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol (CID 117080503) is 2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol?
The canonical SMILES for 2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol is CC(C)n1cnc2c(NCCO)nc(-c3cccc(N)c3)nc21.
What is the InChIKey of 2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol?
The InChIKey is WNTNHCSOTGPKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-10(2)22-9-19-13-15(18-6-7-23)20-14(21-16(13)22)11-4-3-5-12(17)8-11/h3-5,8-10,23H,6-7,17H2,1-2H3,(H,18,20,21).
What are the key properties of 2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol?
2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol has a molecular weight of 312.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-aminophenyl)-9-propan-2-ylpurin-6-yl]amino]ethanol is sourced from PubChem (CID 117080503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).