2-(furan-2-yl)-8-hex-1-ynyl-N-methyl-7H-purin-6-amine

C16H17N5O — CID 169004565

IUPAC2-(furan-2-yl)-8-hex-1-ynyl-N-methyl-7H-purin-6-amine
SMILESCCCCC#Cc1nc2nc(-c3ccco3)nc(NC)c2[nH]1
InChIInChI=1S/C16H17N5O/c1-3-4-5-6-9-12-18-13-15(17-2)20-14(21-16(13)19-12)11-8-7-10-22-11/h7-8,10H,3-5H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyCZQSSCGZCCSAEE-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.20
Rot. Bonds4

About 2-(furan-2-yl)-8-hex-1-ynyl-N-methyl-7H-purin-6-amine

2-(furan-2-yl)-8-hex-1-ynyl-N-methyl-7H-purin-6-amine (PubChem CID 169004565) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-(furan-2-yl)-8-hex-1-ynyl-N-methyl-7H-purin-6-amine.

Molecular Properties

Compound Name2-(furan-2-yl)-8-hex-1-ynyl-N-methyl-7H-purin-6-amine
PubChem CID169004565
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name2-(furan-2-yl)-8-hex-1-ynyl-N-methyl-7H-purin-6-amine
SMILESCCCCC#Cc1nc2nc(-c3ccco3)nc(NC)c2[nH]1
InChIInChI=1S/C16H17N5O/c1-3-4-5-6-9-12-18-13-15(17-2)20-14(21-16(13)19-12)11-8-7-10-22-11/h7-8,10H,3-5H2,1-2H3,(H2,17,18,19,20,21)
InChIKeyCZQSSCGZCCSAEE-UHFFFAOYSA-N
XLogP3.20
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-(furan-2-yl)-8-hex-1-ynyl-N-methyl-7H-purin-6-amine?
The IUPAC name of 2-(furan-2-yl)-8-hex-1-ynyl-N-methyl-7H-purin-6-amine (CID 169004565) is 2-(furan-2-yl)-8-hex-1-ynyl-N-methyl-7H-purin-6-amine.
What is the SMILES notation for 2-(furan-2-yl)-8-hex-1-ynyl-N-methyl-7H-purin-6-amine?
The canonical SMILES for 2-(furan-2-yl)-8-hex-1-ynyl-N-methyl-7H-purin-6-amine is CCCCC#Cc1nc2nc(-c3ccco3)nc(NC)c2[nH]1.
What is the InChIKey of 2-(furan-2-yl)-8-hex-1-ynyl-N-methyl-7H-purin-6-amine?
The InChIKey is CZQSSCGZCCSAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O/c1-3-4-5-6-9-12-18-13-15(17-2)20-14(21-16(13)19-12)11-8-7-10-22-11/h7-8,10H,3-5H2,1-2H3,(H2,17,18,19,20,21).
What are the key properties of 2-(furan-2-yl)-8-hex-1-ynyl-N-methyl-7H-purin-6-amine?
2-(furan-2-yl)-8-hex-1-ynyl-N-methyl-7H-purin-6-amine has a molecular weight of 295.35 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-8-hex-1-ynyl-N-methyl-7H-purin-6-amine is sourced from PubChem (CID 169004565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).