7-[3-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C21H19F2N7O — CID 69278928

IUPAC7-[3-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESNc1nc(N2C3CNC(C3)C2Cc2c(F)cccc2F)cc2nc(-c3ccco3)nn12
InChIInChI=1S/C21H19F2N7O/c22-13-3-1-4-14(23)12(13)8-16-15-7-11(10-25-15)29(16)18-9-19-26-20(17-5-2-6-31-17)28-30(19)21(24)27-18/h1-6,9,11,15-16,25H,7-8,10H2,(H2,24,27)
InChIKeyLIAULCMSUTVDMM-UHFFFAOYSA-N
MW423.43 g/mol
LogP2.41
Rot. Bonds4

About 7-[3-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

7-[3-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 69278928) has the molecular formula C21H19F2N7O and a molecular weight of 423.43 g/mol. Its IUPAC name is 7-[3-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name7-[3-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID69278928
Molecular FormulaC21H19F2N7O
Molecular Weight423.43 g/mol
Exact Mass423.16
IUPAC Name7-[3-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESNc1nc(N2C3CNC(C3)C2Cc2c(F)cccc2F)cc2nc(-c3ccco3)nn12
InChIInChI=1S/C21H19F2N7O/c22-13-3-1-4-14(23)12(13)8-16-15-7-11(10-25-15)29(16)18-9-19-26-20(17-5-2-6-31-17)28-30(19)21(24)27-18/h1-6,9,11,15-16,25H,7-8,10H2,(H2,24,27)
InChIKeyLIAULCMSUTVDMM-UHFFFAOYSA-N
XLogP2.41
TPSA97.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[3-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of 7-[3-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 69278928) is 7-[3-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for 7-[3-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for 7-[3-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is Nc1nc(N2C3CNC(C3)C2Cc2c(F)cccc2F)cc2nc(-c3ccco3)nn12.
What is the InChIKey of 7-[3-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is LIAULCMSUTVDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N7O/c22-13-3-1-4-14(23)12(13)8-16-15-7-11(10-25-15)29(16)18-9-19-26-20(17-5-2-6-31-17)28-30(19)21(24)27-18/h1-6,9,11,15-16,25H,7-8,10H2,(H2,24,27).
What are the key properties of 7-[3-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
7-[3-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 423.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2,6-difluorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 69278928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).