4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide

C17H20N6O2 — CID 117080355

IUPAC4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide
SMILESCC(C)n1cnc2c(NCCO)nc(-c3ccc(C(N)=O)cc3)nc21
InChIInChI=1S/C17H20N6O2/c1-10(2)23-9-20-13-16(19-7-8-24)21-15(22-17(13)23)12-5-3-11(4-6-12)14(18)25/h3-6,9-10,24H,7-8H2,1-2H3,(H2,18,25)(H,19,21,22)
InChIKeyRNLHLKINSQSSQQ-UHFFFAOYSA-N
MW340.39 g/mol
LogP1.58
Rot. Bonds6

About 4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide

4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide (PubChem CID 117080355) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide.

Molecular Properties

Compound Name4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide
PubChem CID117080355
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide
SMILESCC(C)n1cnc2c(NCCO)nc(-c3ccc(C(N)=O)cc3)nc21
InChIInChI=1S/C17H20N6O2/c1-10(2)23-9-20-13-16(19-7-8-24)21-15(22-17(13)23)12-5-3-11(4-6-12)14(18)25/h3-6,9-10,24H,7-8H2,1-2H3,(H2,18,25)(H,19,21,22)
InChIKeyRNLHLKINSQSSQQ-UHFFFAOYSA-N
XLogP1.58
TPSA118.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide?
The IUPAC name of 4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide (CID 117080355) is 4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide.
What is the SMILES notation for 4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide?
The canonical SMILES for 4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide is CC(C)n1cnc2c(NCCO)nc(-c3ccc(C(N)=O)cc3)nc21.
What is the InChIKey of 4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide?
The InChIKey is RNLHLKINSQSSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-10(2)23-9-20-13-16(19-7-8-24)21-15(22-17(13)23)12-5-3-11(4-6-12)14(18)25/h3-6,9-10,24H,7-8H2,1-2H3,(H2,18,25)(H,19,21,22).
What are the key properties of 4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide?
4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide has a molecular weight of 340.39 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-hydroxyethylamino)-9-propan-2-ylpurin-2-yl]benzamide is sourced from PubChem (CID 117080355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).