8-(3-fluorophenyl)-9-methyl-2-[4-(trioxidanyl)but-1-ynyl]purin-6-amine

C16H14FN5O3 — CID 20593965

IUPAC8-(3-fluorophenyl)-9-methyl-2-[4-(trioxidanyl)but-1-ynyl]purin-6-amine
SMILESCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CCCOOO)nc21
InChIInChI=1S/C16H14FN5O3/c1-22-15(10-5-4-6-11(17)9-10)21-13-14(18)19-12(20-16(13)22)7-2-3-8-24-25-23/h4-6,9,23H,3,8H2,1H3,(H2,18,19,20)
InChIKeyXHXJUDKULMTAGI-UHFFFAOYSA-N
MW343.32 g/mol
LogP1.91
Rot. Bonds4

About 8-(3-fluorophenyl)-9-methyl-2-[4-(trioxidanyl)but-1-ynyl]purin-6-amine

8-(3-fluorophenyl)-9-methyl-2-[4-(trioxidanyl)but-1-ynyl]purin-6-amine (PubChem CID 20593965) has the molecular formula C16H14FN5O3 and a molecular weight of 343.32 g/mol. Its IUPAC name is 8-(3-fluorophenyl)-9-methyl-2-[4-(trioxidanyl)but-1-ynyl]purin-6-amine.

Molecular Properties

Compound Name8-(3-fluorophenyl)-9-methyl-2-[4-(trioxidanyl)but-1-ynyl]purin-6-amine
PubChem CID20593965
Molecular FormulaC16H14FN5O3
Molecular Weight343.32 g/mol
Exact Mass343.11
IUPAC Name8-(3-fluorophenyl)-9-methyl-2-[4-(trioxidanyl)but-1-ynyl]purin-6-amine
SMILESCn1c(-c2cccc(F)c2)nc2c(N)nc(C#CCCOOO)nc21
InChIInChI=1S/C16H14FN5O3/c1-22-15(10-5-4-6-11(17)9-10)21-13-14(18)19-12(20-16(13)22)7-2-3-8-24-25-23/h4-6,9,23H,3,8H2,1H3,(H2,18,19,20)
InChIKeyXHXJUDKULMTAGI-UHFFFAOYSA-N
XLogP1.91
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol
CID 20593939
5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid
CID 22133893
2-(3,3-dimethylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine
CID 20593924
8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine
CID 91556629
1-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]-3,4-dimethylpent-1-yn-3-ol
CID 20593910
2-(3,3-diphenylbut-1-ynyl)-8-(3-fluorophenyl)-9-methylpurin-6-amine
CID 22133797
4-[2-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]ethynyl]oxan-4-ol;hydrochloride
CID 22133960
4-[6-amino-8-(furan-2-yl)-9-methylpurin-2-yl]but-3-yn-1-ol
CID 20593947
1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
CID 22133945
1-[2-[6-amino-8-(3-fluorophenyl)-9-propylpurin-2-yl]ethynyl]cyclohexan-1-ol
CID 20593876
1-[2-[6-amino-8-(3-fluoro-4-methylphenyl)-9-methylpurin-2-yl]ethynyl]cyclohexan-1-ol
CID 20593860
1-[2-[6-amino-8-(3-fluorophenyl)-9-(3-methoxyphenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
CID 22133905

Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)-9-methyl-2-[4-(trioxidanyl)but-1-ynyl]purin-6-amine?
The IUPAC name of 8-(3-fluorophenyl)-9-methyl-2-[4-(trioxidanyl)but-1-ynyl]purin-6-amine (CID 20593965) is 8-(3-fluorophenyl)-9-methyl-2-[4-(trioxidanyl)but-1-ynyl]purin-6-amine.
What is the SMILES notation for 8-(3-fluorophenyl)-9-methyl-2-[4-(trioxidanyl)but-1-ynyl]purin-6-amine?
The canonical SMILES for 8-(3-fluorophenyl)-9-methyl-2-[4-(trioxidanyl)but-1-ynyl]purin-6-amine is Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CCCOOO)nc21.
What is the InChIKey of 8-(3-fluorophenyl)-9-methyl-2-[4-(trioxidanyl)but-1-ynyl]purin-6-amine?
The InChIKey is XHXJUDKULMTAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O3/c1-22-15(10-5-4-6-11(17)9-10)21-13-14(18)19-12(20-16(13)22)7-2-3-8-24-25-23/h4-6,9,23H,3,8H2,1H3,(H2,18,19,20).
What are the key properties of 8-(3-fluorophenyl)-9-methyl-2-[4-(trioxidanyl)but-1-ynyl]purin-6-amine?
8-(3-fluorophenyl)-9-methyl-2-[4-(trioxidanyl)but-1-ynyl]purin-6-amine has a molecular weight of 343.32 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)-9-methyl-2-[4-(trioxidanyl)but-1-ynyl]purin-6-amine is sourced from PubChem (CID 20593965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).