9-benzyl-6-[(4-fluorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile

C20H17FN6 — CID 44573884

IUPAC9-benzyl-6-[(4-fluorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(F)cc2)c2c(n1)N(Cc1ccccc1)CN2
InChIInChI=1S/C20H17FN6/c21-16-8-6-14(7-9-16)11-23-19-18-20(26-17(10-22)25-19)27(13-24-18)12-15-4-2-1-3-5-15/h1-9,24H,11-13H2,(H,23,25,26)
InChIKeyAIVFXMXVJVWMMO-UHFFFAOYSA-N
MW360.40 g/mol
LogP3.49
Rot. Bonds5

About 9-benzyl-6-[(4-fluorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile

9-benzyl-6-[(4-fluorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile (PubChem CID 44573884) has the molecular formula C20H17FN6 and a molecular weight of 360.40 g/mol. Its IUPAC name is 9-benzyl-6-[(4-fluorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile.

Molecular Properties

Compound Name9-benzyl-6-[(4-fluorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile
PubChem CID44573884
Molecular FormulaC20H17FN6
Molecular Weight360.40 g/mol
Exact Mass360.15
IUPAC Name9-benzyl-6-[(4-fluorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(F)cc2)c2c(n1)N(Cc1ccccc1)CN2
InChIInChI=1S/C20H17FN6/c21-16-8-6-14(7-9-16)11-23-19-18-20(26-17(10-22)25-19)27(13-24-18)12-15-4-2-1-3-5-15/h1-9,24H,11-13H2,(H,23,25,26)
InChIKeyAIVFXMXVJVWMMO-UHFFFAOYSA-N
XLogP3.49
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-[(4-fluorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile?
The IUPAC name of 9-benzyl-6-[(4-fluorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile (CID 44573884) is 9-benzyl-6-[(4-fluorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile.
What is the SMILES notation for 9-benzyl-6-[(4-fluorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile?
The canonical SMILES for 9-benzyl-6-[(4-fluorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile is N#Cc1nc(NCc2ccc(F)cc2)c2c(n1)N(Cc1ccccc1)CN2.
What is the InChIKey of 9-benzyl-6-[(4-fluorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile?
The InChIKey is AIVFXMXVJVWMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN6/c21-16-8-6-14(7-9-16)11-23-19-18-20(26-17(10-22)25-19)27(13-24-18)12-15-4-2-1-3-5-15/h1-9,24H,11-13H2,(H,23,25,26).
What are the key properties of 9-benzyl-6-[(4-fluorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile?
9-benzyl-6-[(4-fluorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile has a molecular weight of 360.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-[(4-fluorophenyl)methylamino]-7,8-dihydropurine-2-carbonitrile is sourced from PubChem (CID 44573884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).