4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]but-3-yn-1-ol

C19H21N5O — CID 6538936

IUPAC4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]but-3-yn-1-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(C#CCCO)nc21
InChIInChI=1S/C19H21N5O/c1-14(2)24-13-21-17-18(20-12-15-8-4-3-5-9-15)22-16(23-19(17)24)10-6-7-11-25/h3-5,8-9,13-14,25H,7,11-12H2,1-2H3,(H,20,22,23)
InChIKeyFEEMBKYCJICMHS-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.75
Rot. Bonds5

About 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]but-3-yn-1-ol

4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]but-3-yn-1-ol (PubChem CID 6538936) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]but-3-yn-1-ol
PubChem CID6538936
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]but-3-yn-1-ol
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(C#CCCO)nc21
InChIInChI=1S/C19H21N5O/c1-14(2)24-13-21-17-18(20-12-15-8-4-3-5-9-15)22-16(23-19(17)24)10-6-7-11-25/h3-5,8-9,13-14,25H,7,11-12H2,1-2H3,(H,20,22,23)
InChIKeyFEEMBKYCJICMHS-UHFFFAOYSA-N
XLogP2.75
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]but-3-yn-1-ol?
The IUPAC name of 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]but-3-yn-1-ol (CID 6538936) is 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]but-3-yn-1-ol is CC(C)n1cnc2c(NCc3ccccc3)nc(C#CCCO)nc21.
What is the InChIKey of 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]but-3-yn-1-ol?
The InChIKey is FEEMBKYCJICMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-14(2)24-13-21-17-18(20-12-15-8-4-3-5-9-15)22-16(23-19(17)24)10-6-7-11-25/h3-5,8-9,13-14,25H,7,11-12H2,1-2H3,(H,20,22,23).
What are the key properties of 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]but-3-yn-1-ol?
4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]but-3-yn-1-ol has a molecular weight of 335.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]but-3-yn-1-ol is sourced from PubChem (CID 6538936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).