5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-yn-1-ol

C20H23N5O — CID 6538934

IUPAC5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-yn-1-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(C#CCCCO)nc21
InChIInChI=1S/C20H23N5O/c1-15(2)25-14-22-18-19(21-13-16-9-5-3-6-10-16)23-17(24-20(18)25)11-7-4-8-12-26/h3,5-6,9-10,14-15,26H,4,8,12-13H2,1-2H3,(H,21,23,24)
InChIKeyIRWBBQZDHXNULE-UHFFFAOYSA-N
MW349.44 g/mol
LogP3.14
Rot. Bonds6

About 5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-yn-1-ol

5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-yn-1-ol (PubChem CID 6538934) has the molecular formula C20H23N5O and a molecular weight of 349.44 g/mol. Its IUPAC name is 5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-yn-1-ol.

Molecular Properties

Compound Name5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-yn-1-ol
PubChem CID6538934
Molecular FormulaC20H23N5O
Molecular Weight349.44 g/mol
Exact Mass349.19
IUPAC Name5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-yn-1-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(C#CCCCO)nc21
InChIInChI=1S/C20H23N5O/c1-15(2)25-14-22-18-19(21-13-16-9-5-3-6-10-16)23-17(24-20(18)25)11-7-4-8-12-26/h3,5-6,9-10,14-15,26H,4,8,12-13H2,1-2H3,(H,21,23,24)
InChIKeyIRWBBQZDHXNULE-UHFFFAOYSA-N
XLogP3.14
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-yn-1-ol?
The IUPAC name of 5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-yn-1-ol (CID 6538934) is 5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-yn-1-ol.
What is the SMILES notation for 5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-yn-1-ol?
The canonical SMILES for 5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-yn-1-ol is CC(C)n1cnc2c(NCc3ccccc3)nc(C#CCCCO)nc21.
What is the InChIKey of 5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-yn-1-ol?
The InChIKey is IRWBBQZDHXNULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O/c1-15(2)25-14-22-18-19(21-13-16-9-5-3-6-10-16)23-17(24-20(18)25)11-7-4-8-12-26/h3,5-6,9-10,14-15,26H,4,8,12-13H2,1-2H3,(H,21,23,24).
What are the key properties of 5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-yn-1-ol?
5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-yn-1-ol has a molecular weight of 349.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]pent-4-yn-1-ol is sourced from PubChem (CID 6538934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).