2-[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine

C11H18N8O — CID 71654228

IUPAC2-[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine
SMILESCC(C)n1cnc2c(N=C(N)N)nc(NCCO)nc21
InChIInChI=1S/C11H18N8O/c1-6(2)19-5-15-7-8(16-10(12)13)17-11(14-3-4-20)18-9(7)19/h5-6,20H,3-4H2,1-2H3,(H5,12,13,14,16,17,18)
InChIKeyHJEIDUSHVZUKTK-UHFFFAOYSA-N
MW278.32 g/mol
LogP-0.28
Rot. Bonds5

About 2-[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine

2-[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine (PubChem CID 71654228) has the molecular formula C11H18N8O and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine.

Molecular Properties

Compound Name2-[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine
PubChem CID71654228
Molecular FormulaC11H18N8O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name2-[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine
SMILESCC(C)n1cnc2c(N=C(N)N)nc(NCCO)nc21
InChIInChI=1S/C11H18N8O/c1-6(2)19-5-15-7-8(16-10(12)13)17-11(14-3-4-20)18-9(7)19/h5-6,20H,3-4H2,1-2H3,(H5,12,13,14,16,17,18)
InChIKeyHJEIDUSHVZUKTK-UHFFFAOYSA-N
XLogP-0.28
TPSA140.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine?
The IUPAC name of 2-[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine (CID 71654228) is 2-[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine.
What is the SMILES notation for 2-[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine?
The canonical SMILES for 2-[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine is CC(C)n1cnc2c(N=C(N)N)nc(NCCO)nc21.
What is the InChIKey of 2-[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine?
The InChIKey is HJEIDUSHVZUKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N8O/c1-6(2)19-5-15-7-8(16-10(12)13)17-11(14-3-4-20)18-9(7)19/h5-6,20H,3-4H2,1-2H3,(H5,12,13,14,16,17,18).
What are the key properties of 2-[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine?
2-[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine has a molecular weight of 278.32 g/mol, XLogP of -0.28, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethylamino)-9-propan-2-ylpurin-6-yl]guanidine is sourced from PubChem (CID 71654228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).