8-benzyl-2-fluoro-9-pent-4-ynylpurin-6-amine

C17H16FN5 — CID 58907765

IUPAC8-benzyl-2-fluoro-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Cc2ccccc2)nc2c(N)nc(F)nc21
InChIInChI=1S/C17H16FN5/c1-2-3-7-10-23-13(11-12-8-5-4-6-9-12)20-14-15(19)21-17(18)22-16(14)23/h1,4-6,8-9H,3,7,10-11H2,(H2,19,21,22)
InChIKeyMEJQCTQQNQZWEW-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.55
Rot. Bonds5

About 8-benzyl-2-fluoro-9-pent-4-ynylpurin-6-amine

8-benzyl-2-fluoro-9-pent-4-ynylpurin-6-amine (PubChem CID 58907765) has the molecular formula C17H16FN5 and a molecular weight of 309.35 g/mol. Its IUPAC name is 8-benzyl-2-fluoro-9-pent-4-ynylpurin-6-amine.

Molecular Properties

Compound Name8-benzyl-2-fluoro-9-pent-4-ynylpurin-6-amine
PubChem CID58907765
Molecular FormulaC17H16FN5
Molecular Weight309.35 g/mol
Exact Mass309.14
IUPAC Name8-benzyl-2-fluoro-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Cc2ccccc2)nc2c(N)nc(F)nc21
InChIInChI=1S/C17H16FN5/c1-2-3-7-10-23-13(11-12-8-5-4-6-9-12)20-14-15(19)21-17(18)22-16(14)23/h1,4-6,8-9H,3,7,10-11H2,(H2,19,21,22)
InChIKeyMEJQCTQQNQZWEW-UHFFFAOYSA-N
XLogP2.55
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
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 8-benzyl-2-fluoro-9-pent-4-ynylpurin-6-amine?
The IUPAC name of 8-benzyl-2-fluoro-9-pent-4-ynylpurin-6-amine (CID 58907765) is 8-benzyl-2-fluoro-9-pent-4-ynylpurin-6-amine.
What is the SMILES notation for 8-benzyl-2-fluoro-9-pent-4-ynylpurin-6-amine?
The canonical SMILES for 8-benzyl-2-fluoro-9-pent-4-ynylpurin-6-amine is C#CCCCn1c(Cc2ccccc2)nc2c(N)nc(F)nc21.
What is the InChIKey of 8-benzyl-2-fluoro-9-pent-4-ynylpurin-6-amine?
The InChIKey is MEJQCTQQNQZWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5/c1-2-3-7-10-23-13(11-12-8-5-4-6-9-12)20-14-15(19)21-17(18)22-16(14)23/h1,4-6,8-9H,3,7,10-11H2,(H2,19,21,22).
What are the key properties of 8-benzyl-2-fluoro-9-pent-4-ynylpurin-6-amine?
8-benzyl-2-fluoro-9-pent-4-ynylpurin-6-amine has a molecular weight of 309.35 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-2-fluoro-9-pent-4-ynylpurin-6-amine is sourced from PubChem (CID 58907765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).