6-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine

C21H22F2N8O — CID 69310906

IUPAC6-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
SMILESNc1nc2nc(-c3ccco3)nn2c(N)c1CCN1CCN(c2cccc(F)c2F)CC1
InChIInChI=1S/C21H22F2N8O/c22-14-3-1-4-15(17(14)23)30-10-8-29(9-11-30)7-6-13-18(24)26-21-27-20(16-5-2-12-32-16)28-31(21)19(13)25/h1-5,12H,6-11,25H2,(H2,24,26,27,28)
InChIKeyZSBCQQYFYMANJS-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.19
Rot. Bonds5

About 6-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine

6-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine (PubChem CID 69310906) has the molecular formula C21H22F2N8O and a molecular weight of 440.46 g/mol. Its IUPAC name is 6-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name6-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
PubChem CID69310906
Molecular FormulaC21H22F2N8O
Molecular Weight440.46 g/mol
Exact Mass440.19
IUPAC Name6-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine
SMILESNc1nc2nc(-c3ccco3)nn2c(N)c1CCN1CCN(c2cccc(F)c2F)CC1
InChIInChI=1S/C21H22F2N8O/c22-14-3-1-4-15(17(14)23)30-10-8-29(9-11-30)7-6-13-18(24)26-21-27-20(16-5-2-12-32-16)28-31(21)19(13)25/h1-5,12H,6-11,25H2,(H2,24,26,27,28)
InChIKeyZSBCQQYFYMANJS-UHFFFAOYSA-N
XLogP2.19
TPSA114.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The IUPAC name of 6-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine (CID 69310906) is 6-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine.
What is the SMILES notation for 6-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The canonical SMILES for 6-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine is Nc1nc2nc(-c3ccco3)nn2c(N)c1CCN1CCN(c2cccc(F)c2F)CC1.
What is the InChIKey of 6-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
The InChIKey is ZSBCQQYFYMANJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N8O/c22-14-3-1-4-15(17(14)23)30-10-8-29(9-11-30)7-6-13-18(24)26-21-27-20(16-5-2-12-32-16)28-31(21)19(13)25/h1-5,12H,6-11,25H2,(H2,24,26,27,28).
What are the key properties of 6-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine?
6-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine has a molecular weight of 440.46 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(2,3-difluorophenyl)piperazin-1-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-diamine is sourced from PubChem (CID 69310906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).