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

C21H18Cl2FN7O — CID 69278913

IUPAC7-[5-[(2,3-dichloro-6-fluorophenyl)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(N2CC3CC2CN3Cc2c(F)ccc(Cl)c2Cl)cc2nc(-c3ccco3)nn12
InChIInChI=1S/C21H18Cl2FN7O/c22-14-3-4-15(24)13(19(14)23)10-29-8-12-6-11(29)9-30(12)17-7-18-26-20(16-2-1-5-32-16)28-31(18)21(25)27-17/h1-5,7,11-12H,6,8-10H2,(H2,25,27)
InChIKeyYAKNSTBPAXLCMU-UHFFFAOYSA-N
MW474.33 g/mol
LogP3.88
Rot. Bonds4

About 7-[5-[(2,3-dichloro-6-fluorophenyl)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-[5-[(2,3-dichloro-6-fluorophenyl)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 69278913) has the molecular formula C21H18Cl2FN7O and a molecular weight of 474.33 g/mol. Its IUPAC name is 7-[5-[(2,3-dichloro-6-fluorophenyl)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-[5-[(2,3-dichloro-6-fluorophenyl)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 CID69278913
Molecular FormulaC21H18Cl2FN7O
Molecular Weight474.33 g/mol
Exact Mass473.09
IUPAC Name7-[5-[(2,3-dichloro-6-fluorophenyl)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(N2CC3CC2CN3Cc2c(F)ccc(Cl)c2Cl)cc2nc(-c3ccco3)nn12
InChIInChI=1S/C21H18Cl2FN7O/c22-14-3-4-15(24)13(19(14)23)10-29-8-12-6-11(29)9-30(12)17-7-18-26-20(16-2-1-5-32-16)28-31(18)21(25)27-17/h1-5,7,11-12H,6,8-10H2,(H2,25,27)
InChIKeyYAKNSTBPAXLCMU-UHFFFAOYSA-N
XLogP3.88
TPSA88.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 7-[5-[(2,3-dichloro-6-fluorophenyl)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-[5-[(2,3-dichloro-6-fluorophenyl)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-[5-[(2,3-dichloro-6-fluorophenyl)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 69278913) is 7-[5-[(2,3-dichloro-6-fluorophenyl)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-[5-[(2,3-dichloro-6-fluorophenyl)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-[5-[(2,3-dichloro-6-fluorophenyl)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(N2CC3CC2CN3Cc2c(F)ccc(Cl)c2Cl)cc2nc(-c3ccco3)nn12.
What is the InChIKey of 7-[5-[(2,3-dichloro-6-fluorophenyl)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 YAKNSTBPAXLCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN7O/c22-14-3-4-15(24)13(19(14)23)10-29-8-12-6-11(29)9-30(12)17-7-18-26-20(16-2-1-5-32-16)28-31(18)21(25)27-17/h1-5,7,11-12H,6,8-10H2,(H2,25,27).
What are the key properties of 7-[5-[(2,3-dichloro-6-fluorophenyl)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-[5-[(2,3-dichloro-6-fluorophenyl)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 474.33 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(2,3-dichloro-6-fluorophenyl)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 69278913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).