5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid

C17H14FN5O2 — CID 22133893

IUPAC5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid
SMILESCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CCCC(=O)O)nc21
InChIInChI=1S/C17H14FN5O2/c1-23-16(10-5-4-6-11(18)9-10)22-14-15(19)20-12(21-17(14)23)7-2-3-8-13(24)25/h4-6,9H,3,8H2,1H3,(H,24,25)(H2,19,20,21)
InChIKeyXUNPFRHCHPVURC-UHFFFAOYSA-N
MW339.33 g/mol
LogP1.97
Rot. Bonds3

About 5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid

5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid (PubChem CID 22133893) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is 5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid.

Molecular Properties

Compound Name5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid
PubChem CID22133893
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Name5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid
SMILESCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CCCC(=O)O)nc21
InChIInChI=1S/C17H14FN5O2/c1-23-16(10-5-4-6-11(18)9-10)22-14-15(19)20-12(21-17(14)23)7-2-3-8-13(24)25/h4-6,9H,3,8H2,1H3,(H,24,25)(H2,19,20,21)
InChIKeyXUNPFRHCHPVURC-UHFFFAOYSA-N
XLogP1.97
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 51.97
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 5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid?
The IUPAC name of 5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid (CID 22133893) is 5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid.
What is the SMILES notation for 5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid?
The canonical SMILES for 5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid is Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CCCC(=O)O)nc21.
What is the InChIKey of 5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid?
The InChIKey is XUNPFRHCHPVURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2/c1-23-16(10-5-4-6-11(18)9-10)22-14-15(19)20-12(21-17(14)23)7-2-3-8-13(24)25/h4-6,9H,3,8H2,1H3,(H,24,25)(H2,19,20,21).
What are the key properties of 5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid?
5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid has a molecular weight of 339.33 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid is sourced from PubChem (CID 22133893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).