2-oct-1-ynyl-9-prop-2-ynyl-8-(triazol-2-yl)purin-6-amine

C18H20N8 — CID 57344116

IUPAC2-oct-1-ynyl-9-prop-2-ynyl-8-(triazol-2-yl)purin-6-amine
SMILESC#CCn1c(-n2nccn2)nc2c(N)nc(C#CCCCCCC)nc21
InChIInChI=1S/C18H20N8/c1-3-5-6-7-8-9-10-14-22-16(19)15-17(23-14)25(13-4-2)18(24-15)26-20-11-12-21-26/h2,11-12H,3,5-8,13H2,1H3,(H2,19,22,23)
InChIKeyRWMNMAZHKGFWDE-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.94
Rot. Bonds6

About 2-oct-1-ynyl-9-prop-2-ynyl-8-(triazol-2-yl)purin-6-amine

2-oct-1-ynyl-9-prop-2-ynyl-8-(triazol-2-yl)purin-6-amine (PubChem CID 57344116) has the molecular formula C18H20N8 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-oct-1-ynyl-9-prop-2-ynyl-8-(triazol-2-yl)purin-6-amine.

Molecular Properties

Compound Name2-oct-1-ynyl-9-prop-2-ynyl-8-(triazol-2-yl)purin-6-amine
PubChem CID57344116
Molecular FormulaC18H20N8
Molecular Weight348.41 g/mol
Exact Mass348.18
IUPAC Name2-oct-1-ynyl-9-prop-2-ynyl-8-(triazol-2-yl)purin-6-amine
SMILESC#CCn1c(-n2nccn2)nc2c(N)nc(C#CCCCCCC)nc21
InChIInChI=1S/C18H20N8/c1-3-5-6-7-8-9-10-14-22-16(19)15-17(23-14)25(13-4-2)18(24-15)26-20-11-12-21-26/h2,11-12H,3,5-8,13H2,1H3,(H2,19,22,23)
InChIKeyRWMNMAZHKGFWDE-UHFFFAOYSA-N
XLogP1.94
TPSA100.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ST-1535
CID 9860294
9-Methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9877796
4-[6-Amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-one
CID 46912314
9-Methyl-2-pentyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9814428
2,9-Dimethyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9856035
2-Isopropyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 11673316
4-(6-Amino-9-methyl-8 [1,2,3]triazol-2-yl-9H-purin-2-yl)butan-1-ol
CID 46912311
(2S)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-ol
CID 46912312
(2R)-4-[6-amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-ol
CID 46912315
4-(6-Amino-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-2-yl)butan-2-ol
CID 66678431
9-Methyl-2-propyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 11608581
1-[6-Amino-9-methyl-8-(triazol-2-yl)purin-2-yl]butan-2-ol
CID 71745501

Frequently Asked Questions

What is the IUPAC name of 2-oct-1-ynyl-9-prop-2-ynyl-8-(triazol-2-yl)purin-6-amine?
The IUPAC name of 2-oct-1-ynyl-9-prop-2-ynyl-8-(triazol-2-yl)purin-6-amine (CID 57344116) is 2-oct-1-ynyl-9-prop-2-ynyl-8-(triazol-2-yl)purin-6-amine.
What is the SMILES notation for 2-oct-1-ynyl-9-prop-2-ynyl-8-(triazol-2-yl)purin-6-amine?
The canonical SMILES for 2-oct-1-ynyl-9-prop-2-ynyl-8-(triazol-2-yl)purin-6-amine is C#CCn1c(-n2nccn2)nc2c(N)nc(C#CCCCCCC)nc21.
What is the InChIKey of 2-oct-1-ynyl-9-prop-2-ynyl-8-(triazol-2-yl)purin-6-amine?
The InChIKey is RWMNMAZHKGFWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8/c1-3-5-6-7-8-9-10-14-22-16(19)15-17(23-14)25(13-4-2)18(24-15)26-20-11-12-21-26/h2,11-12H,3,5-8,13H2,1H3,(H2,19,22,23).
What are the key properties of 2-oct-1-ynyl-9-prop-2-ynyl-8-(triazol-2-yl)purin-6-amine?
2-oct-1-ynyl-9-prop-2-ynyl-8-(triazol-2-yl)purin-6-amine has a molecular weight of 348.41 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oct-1-ynyl-9-prop-2-ynyl-8-(triazol-2-yl)purin-6-amine is sourced from PubChem (CID 57344116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).