6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-difluorobenzonitrile

C15H16F2N6 — CID 169377205

IUPAC6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-difluorobenzonitrile
SMILESN#Cc1c(N2C(N)=NC(N)=NC23CCCCC3)ccc(F)c1F
InChIInChI=1S/C15H16F2N6/c16-10-4-5-11(9(8-18)12(10)17)23-14(20)21-13(19)22-15(23)6-2-1-3-7-15/h4-5H,1-3,6-7H2,(H4,19,20,21,22)
InChIKeyLGWBTCPFZMKLHR-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.95
Rot. Bonds1

About 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-difluorobenzonitrile

6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-difluorobenzonitrile (PubChem CID 169377205) has the molecular formula C15H16F2N6 and a molecular weight of 318.33 g/mol. Its IUPAC name is 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-difluorobenzonitrile.

Molecular Properties

Compound Name6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-difluorobenzonitrile
PubChem CID169377205
Molecular FormulaC15H16F2N6
Molecular Weight318.33 g/mol
Exact Mass318.14
IUPAC Name6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-difluorobenzonitrile
SMILESN#Cc1c(N2C(N)=NC(N)=NC23CCCCC3)ccc(F)c1F
InChIInChI=1S/C15H16F2N6/c16-10-4-5-11(9(8-18)12(10)17)23-14(20)21-13(19)22-15(23)6-2-1-3-7-15/h4-5H,1-3,6-7H2,(H4,19,20,21,22)
InChIKeyLGWBTCPFZMKLHR-UHFFFAOYSA-N
XLogP1.95
TPSA103.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-difluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-difluorobenzonitrile?
The IUPAC name of 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-difluorobenzonitrile (CID 169377205) is 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-difluorobenzonitrile.
What is the SMILES notation for 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-difluorobenzonitrile?
The canonical SMILES for 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-difluorobenzonitrile is N#Cc1c(N2C(N)=NC(N)=NC23CCCCC3)ccc(F)c1F.
What is the InChIKey of 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-difluorobenzonitrile?
The InChIKey is LGWBTCPFZMKLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N6/c16-10-4-5-11(9(8-18)12(10)17)23-14(20)21-13(19)22-15(23)6-2-1-3-7-15/h4-5H,1-3,6-7H2,(H4,19,20,21,22).
What are the key properties of 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-difluorobenzonitrile?
6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-difluorobenzonitrile has a molecular weight of 318.33 g/mol, XLogP of 1.95, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-difluorobenzonitrile is sourced from PubChem (CID 169377205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).