[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone

C21H20F2N8O2 — CID 152622369

IUPAC[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESNc1nc(NCCc2ccc(C(=O)N3CCC(F)(F)C3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C21H20F2N8O2/c22-21(23)8-10-30(12-21)17(32)14-5-3-13(4-6-14)7-9-25-19-27-18(24)31-20(28-19)26-16(29-31)15-2-1-11-33-15/h1-6,11H,7-10,12H2,(H3,24,25,26,27,28,29)
InChIKeyZBUFKENHIWARGV-UHFFFAOYSA-N
MW454.44 g/mol
LogP2.50
Rot. Bonds6

About [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone

[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone (PubChem CID 152622369) has the molecular formula C21H20F2N8O2 and a molecular weight of 454.44 g/mol. Its IUPAC name is [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
PubChem CID152622369
Molecular FormulaC21H20F2N8O2
Molecular Weight454.44 g/mol
Exact Mass454.17
IUPAC Name[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone
SMILESNc1nc(NCCc2ccc(C(=O)N3CCC(F)(F)C3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C21H20F2N8O2/c22-21(23)8-10-30(12-21)17(32)14-5-3-13(4-6-14)7-9-25-19-27-18(24)31-20(28-19)26-16(29-31)15-2-1-11-33-15/h1-6,11H,7-10,12H2,(H3,24,25,26,27,28,29)
InChIKeyZBUFKENHIWARGV-UHFFFAOYSA-N
XLogP2.50
TPSA127.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone 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 [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The IUPAC name of [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone (CID 152622369) is [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone is Nc1nc(NCCc2ccc(C(=O)N3CCC(F)(F)C3)cc2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone?
The InChIKey is ZBUFKENHIWARGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N8O2/c22-21(23)8-10-30(12-21)17(32)14-5-3-13(4-6-14)7-9-25-19-27-18(24)31-20(28-19)26-16(29-31)15-2-1-11-33-15/h1-6,11H,7-10,12H2,(H3,24,25,26,27,28,29).
What are the key properties of [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone?
[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone has a molecular weight of 454.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone is sourced from PubChem (CID 152622369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).