3-[[6-(2,2,2-trifluoroethylamino)-7H-purin-2-yl]amino]benzonitrile

C14H10F3N7 — CID 162642859

IUPAC3-[[6-(2,2,2-trifluoroethylamino)-7H-purin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nc(NCC(F)(F)F)c3[nH]cnc3n2)c1
InChIInChI=1S/C14H10F3N7/c15-14(16,17)6-19-11-10-12(21-7-20-10)24-13(23-11)22-9-3-1-2-8(4-9)5-18/h1-4,7H,6H2,(H3,19,20,21,22,23,24)
InChIKeyOKYHZXVFZIERIY-UHFFFAOYSA-N
MW333.28 g/mol
LogP2.94
Rot. Bonds4

About 3-[[6-(2,2,2-trifluoroethylamino)-7H-purin-2-yl]amino]benzonitrile

3-[[6-(2,2,2-trifluoroethylamino)-7H-purin-2-yl]amino]benzonitrile (PubChem CID 162642859) has the molecular formula C14H10F3N7 and a molecular weight of 333.28 g/mol. Its IUPAC name is 3-[[6-(2,2,2-trifluoroethylamino)-7H-purin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[6-(2,2,2-trifluoroethylamino)-7H-purin-2-yl]amino]benzonitrile
PubChem CID162642859
Molecular FormulaC14H10F3N7
Molecular Weight333.28 g/mol
Exact Mass333.09
IUPAC Name3-[[6-(2,2,2-trifluoroethylamino)-7H-purin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nc(NCC(F)(F)F)c3[nH]cnc3n2)c1
InChIInChI=1S/C14H10F3N7/c15-14(16,17)6-19-11-10-12(21-7-20-10)24-13(23-11)22-9-3-1-2-8(4-9)5-18/h1-4,7H,6H2,(H3,19,20,21,22,23,24)
InChIKeyOKYHZXVFZIERIY-UHFFFAOYSA-N
XLogP2.94
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2,2,2-trifluoroethylamino)-7H-purin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[6-(2,2,2-trifluoroethylamino)-7H-purin-2-yl]amino]benzonitrile (CID 162642859) is 3-[[6-(2,2,2-trifluoroethylamino)-7H-purin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[6-(2,2,2-trifluoroethylamino)-7H-purin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[6-(2,2,2-trifluoroethylamino)-7H-purin-2-yl]amino]benzonitrile is N#Cc1cccc(Nc2nc(NCC(F)(F)F)c3[nH]cnc3n2)c1.
What is the InChIKey of 3-[[6-(2,2,2-trifluoroethylamino)-7H-purin-2-yl]amino]benzonitrile?
The InChIKey is OKYHZXVFZIERIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N7/c15-14(16,17)6-19-11-10-12(21-7-20-10)24-13(23-11)22-9-3-1-2-8(4-9)5-18/h1-4,7H,6H2,(H3,19,20,21,22,23,24).
What are the key properties of 3-[[6-(2,2,2-trifluoroethylamino)-7H-purin-2-yl]amino]benzonitrile?
3-[[6-(2,2,2-trifluoroethylamino)-7H-purin-2-yl]amino]benzonitrile has a molecular weight of 333.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2,2,2-trifluoroethylamino)-7H-purin-2-yl]amino]benzonitrile is sourced from PubChem (CID 162642859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).