4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride

C19H19ClFN5O2 — CID 22133960

IUPAC4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride
SMILESCl.Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCOCC3)nc21
InChIInChI=1S/C19H18FN5O2.ClH/c1-25-17(12-3-2-4-13(20)11-12)24-15-16(21)22-14(23-18(15)25)5-6-19(26)7-9-27-10-8-19;/h2-4,11,26H,7-10H2,1H3,(H2,21,22,23);1H
InChIKeyABSLJXPCLGGVAM-UHFFFAOYSA-N
MW403.85 g/mol
LogP2.07
Rot. Bonds1

About 4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride

4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride (PubChem CID 22133960) has the molecular formula C19H19ClFN5O2 and a molecular weight of 403.85 g/mol. Its IUPAC name is 4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride.

Molecular Properties

Compound Name4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride
PubChem CID22133960
Molecular FormulaC19H19ClFN5O2
Molecular Weight403.85 g/mol
Exact Mass403.12
IUPAC Name4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride
SMILESCl.Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCOCC3)nc21
InChIInChI=1S/C19H18FN5O2.ClH/c1-25-17(12-3-2-4-13(20)11-12)24-15-16(21)22-14(23-18(15)25)5-6-19(26)7-9-27-10-8-19;/h2-4,11,26H,7-10H2,1H3,(H2,21,22,23);1H
InChIKeyABSLJXPCLGGVAM-UHFFFAOYSA-N
XLogP2.07
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride?
The IUPAC name of 4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride (CID 22133960) is 4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride.
What is the SMILES notation for 4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride?
The canonical SMILES for 4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride is Cl.Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCOCC3)nc21.
What is the InChIKey of 4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride?
The InChIKey is ABSLJXPCLGGVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O2.ClH/c1-25-17(12-3-2-4-13(20)11-12)24-15-16(21)22-14(23-18(15)25)5-6-19(26)7-9-27-10-8-19;/h2-4,11,26H,7-10H2,1H3,(H2,21,22,23);1H.
What are the key properties of 4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride?
4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride has a molecular weight of 403.85 g/mol, XLogP of 2.07, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride is sourced from PubChem (CID 22133960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).