9-benzyl-N-[3-(4-fluorophenyl)prop-2-ynyl]purin-6-amine

C21H16FN5 — CID 154711041

IUPAC9-benzyl-N-[3-(4-fluorophenyl)prop-2-ynyl]purin-6-amine
SMILESFc1ccc(C#CCNc2ncnc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C21H16FN5/c22-18-10-8-16(9-11-18)7-4-12-23-20-19-21(25-14-24-20)27(15-26-19)13-17-5-2-1-3-6-17/h1-3,5-6,8-11,14-15H,12-13H2,(H,23,24,25)
InChIKeyNTGOMAJDVIZKGI-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.48
Rot. Bonds4

About 9-benzyl-N-[3-(4-fluorophenyl)prop-2-ynyl]purin-6-amine

9-benzyl-N-[3-(4-fluorophenyl)prop-2-ynyl]purin-6-amine (PubChem CID 154711041) has the molecular formula C21H16FN5 and a molecular weight of 357.39 g/mol. Its IUPAC name is 9-benzyl-N-[3-(4-fluorophenyl)prop-2-ynyl]purin-6-amine.

Molecular Properties

Compound Name9-benzyl-N-[3-(4-fluorophenyl)prop-2-ynyl]purin-6-amine
PubChem CID154711041
Molecular FormulaC21H16FN5
Molecular Weight357.39 g/mol
Exact Mass357.14
IUPAC Name9-benzyl-N-[3-(4-fluorophenyl)prop-2-ynyl]purin-6-amine
SMILESFc1ccc(C#CCNc2ncnc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C21H16FN5/c22-18-10-8-16(9-11-18)7-4-12-23-20-19-21(25-14-24-20)27(15-26-19)13-17-5-2-1-3-6-17/h1-3,5-6,8-11,14-15H,12-13H2,(H,23,24,25)
InChIKeyNTGOMAJDVIZKGI-UHFFFAOYSA-N
XLogP3.48
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.48
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

9-ethyl-N-[(4-fluorophenyl)methyl]purin-6-amine
CID 155980707
9-benzyl-N-(piperidin-1-ylmethyl)purin-6-amine
CID 71333200
9-benzyl-N-cyclopropylpurin-6-amine
CID 14022446
N-benzyl-9-prop-2-enylpurin-6-amine
CID 1258251
N-benzyl-9-heptylpurin-6-amine
CID 71371736
9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine
CID 12067796
bis((2S)-2-amino-6-[(9-benzylpurin-6-yl)amino]hexanoic acid);copper
CID 10462883
9-benzyl-6-isocyanopurine
CID 18683091
N-benzyl-9-ethenylpurin-6-amine
CID 14035909
ethyl 2-[6-(benzylamino)purin-9-yl]acetate
CID 172815770
9-ethyl-N-[(2-fluorophenyl)methyl]purin-6-amine
CID 165433816
N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine
CID 66780721

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-N-[3-(4-fluorophenyl)prop-2-ynyl]purin-6-amine?
The IUPAC name of 9-benzyl-N-[3-(4-fluorophenyl)prop-2-ynyl]purin-6-amine (CID 154711041) is 9-benzyl-N-[3-(4-fluorophenyl)prop-2-ynyl]purin-6-amine.
What is the SMILES notation for 9-benzyl-N-[3-(4-fluorophenyl)prop-2-ynyl]purin-6-amine?
The canonical SMILES for 9-benzyl-N-[3-(4-fluorophenyl)prop-2-ynyl]purin-6-amine is Fc1ccc(C#CCNc2ncnc3c2ncn3Cc2ccccc2)cc1.
What is the InChIKey of 9-benzyl-N-[3-(4-fluorophenyl)prop-2-ynyl]purin-6-amine?
The InChIKey is NTGOMAJDVIZKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5/c22-18-10-8-16(9-11-18)7-4-12-23-20-19-21(25-14-24-20)27(15-26-19)13-17-5-2-1-3-6-17/h1-3,5-6,8-11,14-15H,12-13H2,(H,23,24,25).
What are the key properties of 9-benzyl-N-[3-(4-fluorophenyl)prop-2-ynyl]purin-6-amine?
9-benzyl-N-[3-(4-fluorophenyl)prop-2-ynyl]purin-6-amine has a molecular weight of 357.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-N-[3-(4-fluorophenyl)prop-2-ynyl]purin-6-amine is sourced from PubChem (CID 154711041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).