6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydropurine-2-carbonitrile

C21H17F3N6 — CID 44573885

IUPAC6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydropurine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccccc2)c2c(n1)N(Cc1cccc(C(F)(F)F)c1)CN2
InChIInChI=1S/C21H17F3N6/c22-21(23,24)16-8-4-7-15(9-16)12-30-13-27-18-19(28-17(10-25)29-20(18)30)26-11-14-5-2-1-3-6-14/h1-9,27H,11-13H2,(H,26,28,29)
InChIKeyUAWNEJDRFBNZMF-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.37
Rot. Bonds5

About 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydropurine-2-carbonitrile

6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydropurine-2-carbonitrile (PubChem CID 44573885) has the molecular formula C21H17F3N6 and a molecular weight of 410.40 g/mol. Its IUPAC name is 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydropurine-2-carbonitrile.

Molecular Properties

Compound Name6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydropurine-2-carbonitrile
PubChem CID44573885
Molecular FormulaC21H17F3N6
Molecular Weight410.40 g/mol
Exact Mass410.15
IUPAC Name6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydropurine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccccc2)c2c(n1)N(Cc1cccc(C(F)(F)F)c1)CN2
InChIInChI=1S/C21H17F3N6/c22-21(23,24)16-8-4-7-15(9-16)12-30-13-27-18-19(28-17(10-25)29-20(18)30)26-11-14-5-2-1-3-6-14/h1-9,27H,11-13H2,(H,26,28,29)
InChIKeyUAWNEJDRFBNZMF-UHFFFAOYSA-N
XLogP4.37
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydropurine-2-carbonitrile?
The IUPAC name of 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydropurine-2-carbonitrile (CID 44573885) is 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydropurine-2-carbonitrile.
What is the SMILES notation for 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydropurine-2-carbonitrile?
The canonical SMILES for 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydropurine-2-carbonitrile is N#Cc1nc(NCc2ccccc2)c2c(n1)N(Cc1cccc(C(F)(F)F)c1)CN2.
What is the InChIKey of 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydropurine-2-carbonitrile?
The InChIKey is UAWNEJDRFBNZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6/c22-21(23,24)16-8-4-7-15(9-16)12-30-13-27-18-19(28-17(10-25)29-20(18)30)26-11-14-5-2-1-3-6-14/h1-9,27H,11-13H2,(H,26,28,29).
What are the key properties of 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydropurine-2-carbonitrile?
6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydropurine-2-carbonitrile has a molecular weight of 410.40 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-9-[[3-(trifluoromethyl)phenyl]methyl]-7,8-dihydropurine-2-carbonitrile is sourced from PubChem (CID 44573885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).