8-(3-fluorophenyl)-9-prop-2-ynylpurin-6-amine;hydrochloride

C14H11ClFN5 — CID 141031659

IUPAC8-(3-fluorophenyl)-9-prop-2-ynylpurin-6-amine;hydrochloride
SMILESC#CCn1c(-c2cccc(F)c2)nc2c(N)ncnc21.Cl
InChIInChI=1S/C14H10FN5.ClH/c1-2-6-20-13(9-4-3-5-10(15)7-9)19-11-12(16)17-8-18-14(11)20;/h1,3-5,7-8H,6H2,(H2,16,17,18);1H
InChIKeyPPFLWXNVFORMLE-UHFFFAOYSA-N
MW303.73 g/mol
LogP2.27
Rot. Bonds2

About 8-(3-fluorophenyl)-9-prop-2-ynylpurin-6-amine;hydrochloride

8-(3-fluorophenyl)-9-prop-2-ynylpurin-6-amine;hydrochloride (PubChem CID 141031659) has the molecular formula C14H11ClFN5 and a molecular weight of 303.73 g/mol. Its IUPAC name is 8-(3-fluorophenyl)-9-prop-2-ynylpurin-6-amine;hydrochloride.

Molecular Properties

Compound Name8-(3-fluorophenyl)-9-prop-2-ynylpurin-6-amine;hydrochloride
PubChem CID141031659
Molecular FormulaC14H11ClFN5
Molecular Weight303.73 g/mol
Exact Mass303.07
IUPAC Name8-(3-fluorophenyl)-9-prop-2-ynylpurin-6-amine;hydrochloride
SMILESC#CCn1c(-c2cccc(F)c2)nc2c(N)ncnc21.Cl
InChIInChI=1S/C14H10FN5.ClH/c1-2-6-20-13(9-4-3-5-10(15)7-9)19-11-12(16)17-8-18-14(11)20;/h1,3-5,7-8H,6H2,(H2,16,17,18);1H
InChIKeyPPFLWXNVFORMLE-UHFFFAOYSA-N
XLogP2.27
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.73
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1-(2-hydroxyethyl)pyridin-2-one
CID 20749952
4-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1H-pyridin-2-one
CID 22597409
3-[6-amino-8-(3-fluorophenyl)purin-9-yl]-1-methylpyridin-2-one
CID 20749947
3-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]prop-2-yn-1-ol
CID 20593939
4-[6-amino-8-(3-fluorophenyl)-2-iodopurin-9-yl]butan-1-ol
CID 22133775
1-[2-[6-amino-9-but-2-ynyl-8-(3-fluorophenyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
CID 22133945
2-[[2-(3-fluorophenyl)imidazol-1-yl]methyl]-3-prop-2-ynylimidazo[4,5-b]pyridine
CID 22380244
4-[6-amino-9-ethyl-8-(3-fluorophenyl)purin-2-yl]-2-methylbutan-2-ol;hydrochloride
CID 22133788
5-(6-amino-8-phenylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 74961463
5-[6-amino-8-(3-fluorophenyl)-9-methylpurin-2-yl]pent-4-ynoic acid
CID 22133893
1-[2-[6-amino-8-(3-fluorophenyl)-9-(2-methylpropyl)purin-2-yl]ethynyl]cyclohexan-1-ol;hydrochloride
CID 18515706
8-(3-fluorophenyl)-9-methyl-2-(2-phenylethynyl)purin-6-amine
CID 91556629

Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)-9-prop-2-ynylpurin-6-amine;hydrochloride?
The IUPAC name of 8-(3-fluorophenyl)-9-prop-2-ynylpurin-6-amine;hydrochloride (CID 141031659) is 8-(3-fluorophenyl)-9-prop-2-ynylpurin-6-amine;hydrochloride.
What is the SMILES notation for 8-(3-fluorophenyl)-9-prop-2-ynylpurin-6-amine;hydrochloride?
The canonical SMILES for 8-(3-fluorophenyl)-9-prop-2-ynylpurin-6-amine;hydrochloride is C#CCn1c(-c2cccc(F)c2)nc2c(N)ncnc21.Cl.
What is the InChIKey of 8-(3-fluorophenyl)-9-prop-2-ynylpurin-6-amine;hydrochloride?
The InChIKey is PPFLWXNVFORMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN5.ClH/c1-2-6-20-13(9-4-3-5-10(15)7-9)19-11-12(16)17-8-18-14(11)20;/h1,3-5,7-8H,6H2,(H2,16,17,18);1H.
What are the key properties of 8-(3-fluorophenyl)-9-prop-2-ynylpurin-6-amine;hydrochloride?
8-(3-fluorophenyl)-9-prop-2-ynylpurin-6-amine;hydrochloride has a molecular weight of 303.73 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)-9-prop-2-ynylpurin-6-amine;hydrochloride is sourced from PubChem (CID 141031659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).