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

C16H19ClN6O — CID 2856

IUPAC2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol
SMILESCC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21
InChIInChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
InChIKeyXZEFMZCNXDQXOZ-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.21
Rot. Bonds6

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

2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol (PubChem CID 2856) has the molecular formula C16H19ClN6O and a molecular weight of 346.82 g/mol. Its IUPAC name is 2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol
PubChem CID2856
Molecular FormulaC16H19ClN6O
Molecular Weight346.82 g/mol
Exact Mass346.13
IUPAC Name2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol
SMILESCC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21
InChIInChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
InChIKeyXZEFMZCNXDQXOZ-UHFFFAOYSA-N
XLogP3.21
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
The IUPAC name of 2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol (CID 2856) is 2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol is CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21.
What is the InChIKey of 2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
The InChIKey is XZEFMZCNXDQXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22).
What are the key properties of 2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol?
2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol has a molecular weight of 346.82 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol is sourced from PubChem (CID 2856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).