8-(furan-2-yl)-2-oct-1-ynyl-9-prop-2-ynylpurin-6-amine

C20H21N5O — CID 57344114

IUPAC8-(furan-2-yl)-2-oct-1-ynyl-9-prop-2-ynylpurin-6-amine
SMILESC#CCn1c(-c2ccco2)nc2c(N)nc(C#CCCCCCC)nc21
InChIInChI=1S/C20H21N5O/c1-3-5-6-7-8-9-12-16-22-18(21)17-20(23-16)25(13-4-2)19(24-17)15-11-10-14-26-15/h2,10-11,14H,3,5-8,13H2,1H3,(H2,21,22,23)
InChIKeyAMJBNGGDQPNIDK-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.62
Rot. Bonds6

About 8-(furan-2-yl)-2-oct-1-ynyl-9-prop-2-ynylpurin-6-amine

8-(furan-2-yl)-2-oct-1-ynyl-9-prop-2-ynylpurin-6-amine (PubChem CID 57344114) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is 8-(furan-2-yl)-2-oct-1-ynyl-9-prop-2-ynylpurin-6-amine.

Molecular Properties

Compound Name8-(furan-2-yl)-2-oct-1-ynyl-9-prop-2-ynylpurin-6-amine
PubChem CID57344114
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC Name8-(furan-2-yl)-2-oct-1-ynyl-9-prop-2-ynylpurin-6-amine
SMILESC#CCn1c(-c2ccco2)nc2c(N)nc(C#CCCCCCC)nc21
InChIInChI=1S/C20H21N5O/c1-3-5-6-7-8-9-12-16-22-18(21)17-20(23-16)25(13-4-2)19(24-17)15-11-10-14-26-15/h2,10-11,14H,3,5-8,13H2,1H3,(H2,21,22,23)
InChIKeyAMJBNGGDQPNIDK-UHFFFAOYSA-N
XLogP3.62
TPSA82.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
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 8-(furan-2-yl)-2-oct-1-ynyl-9-prop-2-ynylpurin-6-amine?
The IUPAC name of 8-(furan-2-yl)-2-oct-1-ynyl-9-prop-2-ynylpurin-6-amine (CID 57344114) is 8-(furan-2-yl)-2-oct-1-ynyl-9-prop-2-ynylpurin-6-amine.
What is the SMILES notation for 8-(furan-2-yl)-2-oct-1-ynyl-9-prop-2-ynylpurin-6-amine?
The canonical SMILES for 8-(furan-2-yl)-2-oct-1-ynyl-9-prop-2-ynylpurin-6-amine is C#CCn1c(-c2ccco2)nc2c(N)nc(C#CCCCCCC)nc21.
What is the InChIKey of 8-(furan-2-yl)-2-oct-1-ynyl-9-prop-2-ynylpurin-6-amine?
The InChIKey is AMJBNGGDQPNIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-3-5-6-7-8-9-12-16-22-18(21)17-20(23-16)25(13-4-2)19(24-17)15-11-10-14-26-15/h2,10-11,14H,3,5-8,13H2,1H3,(H2,21,22,23).
What are the key properties of 8-(furan-2-yl)-2-oct-1-ynyl-9-prop-2-ynylpurin-6-amine?
8-(furan-2-yl)-2-oct-1-ynyl-9-prop-2-ynylpurin-6-amine has a molecular weight of 347.42 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(furan-2-yl)-2-oct-1-ynyl-9-prop-2-ynylpurin-6-amine is sourced from PubChem (CID 57344114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).