7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C21H21F2N7OS — CID 20770635

IUPAC7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESNc1nc(SCCN2CCN(c3ccc(F)cc3F)CC2)cc2nc(-c3ccco3)nn12
InChIInChI=1S/C21H21F2N7OS/c22-14-3-4-16(15(23)12-14)29-7-5-28(6-8-29)9-11-32-19-13-18-25-20(17-2-1-10-31-17)27-30(18)21(24)26-19/h1-4,10,12-13H,5-9,11H2,(H2,24,26)
InChIKeyLYXDJHZUOCYFAP-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.16
Rot. Bonds6

About 7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 20770635) has the molecular formula C21H21F2N7OS and a molecular weight of 457.51 g/mol. Its IUPAC name is 7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID20770635
Molecular FormulaC21H21F2N7OS
Molecular Weight457.51 g/mol
Exact Mass457.15
IUPAC Name7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESNc1nc(SCCN2CCN(c3ccc(F)cc3F)CC2)cc2nc(-c3ccco3)nn12
InChIInChI=1S/C21H21F2N7OS/c22-14-3-4-16(15(23)12-14)29-7-5-28(6-8-29)9-11-32-19-13-18-25-20(17-2-1-10-31-17)27-30(18)21(24)26-19/h1-4,10,12-13H,5-9,11H2,(H2,24,26)
InChIKeyLYXDJHZUOCYFAP-UHFFFAOYSA-N
XLogP3.16
TPSA88.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine 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 7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of 7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 20770635) is 7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for 7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for 7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is Nc1nc(SCCN2CCN(c3ccc(F)cc3F)CC2)cc2nc(-c3ccco3)nn12.
What is the InChIKey of 7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is LYXDJHZUOCYFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7OS/c22-14-3-4-16(15(23)12-14)29-7-5-28(6-8-29)9-11-32-19-13-18-25-20(17-2-1-10-31-17)27-30(18)21(24)26-19/h1-4,10,12-13H,5-9,11H2,(H2,24,26).
What are the key properties of 7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 457.51 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethylsulfanyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 20770635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).