8-(3-fluorophenyl)-N-(1-fluoro-2-phenylethyl)-9-(3-methoxyphenyl)purin-2-amine

C26H21F2N5O — CID 69333492

IUPAC8-(3-fluorophenyl)-N-(1-fluoro-2-phenylethyl)-9-(3-methoxyphenyl)purin-2-amine
SMILESCOc1cccc(-n2c(-c3cccc(F)c3)nc3cnc(NC(F)Cc4ccccc4)nc32)c1
InChIInChI=1S/C26H21F2N5O/c1-34-21-12-6-11-20(15-21)33-24(18-9-5-10-19(27)14-18)30-22-16-29-26(32-25(22)33)31-23(28)13-17-7-3-2-4-8-17/h2-12,14-16,23H,13H2,1H3,(H,29,31,32)
InChIKeySUPZAQMTTLSATL-UHFFFAOYSA-N
MW457.48 g/mol
LogP5.58
Rot. Bonds7

About 8-(3-fluorophenyl)-N-(1-fluoro-2-phenylethyl)-9-(3-methoxyphenyl)purin-2-amine

8-(3-fluorophenyl)-N-(1-fluoro-2-phenylethyl)-9-(3-methoxyphenyl)purin-2-amine (PubChem CID 69333492) has the molecular formula C26H21F2N5O and a molecular weight of 457.48 g/mol. Its IUPAC name is 8-(3-fluorophenyl)-N-(1-fluoro-2-phenylethyl)-9-(3-methoxyphenyl)purin-2-amine.

Molecular Properties

Compound Name8-(3-fluorophenyl)-N-(1-fluoro-2-phenylethyl)-9-(3-methoxyphenyl)purin-2-amine
PubChem CID69333492
Molecular FormulaC26H21F2N5O
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Name8-(3-fluorophenyl)-N-(1-fluoro-2-phenylethyl)-9-(3-methoxyphenyl)purin-2-amine
SMILESCOc1cccc(-n2c(-c3cccc(F)c3)nc3cnc(NC(F)Cc4ccccc4)nc32)c1
InChIInChI=1S/C26H21F2N5O/c1-34-21-12-6-11-20(15-21)33-24(18-9-5-10-19(27)14-18)30-22-16-29-26(32-25(22)33)31-23(28)13-17-7-3-2-4-8-17/h2-12,14-16,23H,13H2,1H3,(H,29,31,32)
InChIKeySUPZAQMTTLSATL-UHFFFAOYSA-N
XLogP5.58
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-fluorophenyl)-N-(1-fluoro-2-phenylethyl)-9-(3-methoxyphenyl)purin-2-amine?
The IUPAC name of 8-(3-fluorophenyl)-N-(1-fluoro-2-phenylethyl)-9-(3-methoxyphenyl)purin-2-amine (CID 69333492) is 8-(3-fluorophenyl)-N-(1-fluoro-2-phenylethyl)-9-(3-methoxyphenyl)purin-2-amine.
What is the SMILES notation for 8-(3-fluorophenyl)-N-(1-fluoro-2-phenylethyl)-9-(3-methoxyphenyl)purin-2-amine?
The canonical SMILES for 8-(3-fluorophenyl)-N-(1-fluoro-2-phenylethyl)-9-(3-methoxyphenyl)purin-2-amine is COc1cccc(-n2c(-c3cccc(F)c3)nc3cnc(NC(F)Cc4ccccc4)nc32)c1.
What is the InChIKey of 8-(3-fluorophenyl)-N-(1-fluoro-2-phenylethyl)-9-(3-methoxyphenyl)purin-2-amine?
The InChIKey is SUPZAQMTTLSATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O/c1-34-21-12-6-11-20(15-21)33-24(18-9-5-10-19(27)14-18)30-22-16-29-26(32-25(22)33)31-23(28)13-17-7-3-2-4-8-17/h2-12,14-16,23H,13H2,1H3,(H,29,31,32).
What are the key properties of 8-(3-fluorophenyl)-N-(1-fluoro-2-phenylethyl)-9-(3-methoxyphenyl)purin-2-amine?
8-(3-fluorophenyl)-N-(1-fluoro-2-phenylethyl)-9-(3-methoxyphenyl)purin-2-amine has a molecular weight of 457.48 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-fluorophenyl)-N-(1-fluoro-2-phenylethyl)-9-(3-methoxyphenyl)purin-2-amine is sourced from PubChem (CID 69333492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).