2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C45H52F4N16O6S — CID 157315095

IUPAC2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.NCCc1ccc(OCCN2CCC(F)(F)C2)cc1.Nc1nc(NCCc2ccc(OCCN3CCC(F)(F)C3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C22H24F2N8O2.C14H20F2N2O.C9H8N6O3S/c23-22(24)8-10-31(14-22)11-13-33-16-5-3-15(4-6-16)7-9-26-20-28-19(25)32-21(29-20)27-18(30-32)17-2-1-12-34-17;15-14(16)6-8-18(11-14)9-10-19-13-3-1-12(2-4-13)5-7-17;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,12H,7-11,13-14H2,(H3,25,26,27,28,29,30);1-4H,5-11,17H2;2-4H,1H3,(H2,10,11,12,13,14)
InChIKeyBDMOCPVBJCOLGI-UHFFFAOYSA-N
MW1021.08 g/mol
LogP4.41
Rot. Bonds17

About 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 157315095) has the molecular formula C45H52F4N16O6S and a molecular weight of 1021.08 g/mol. Its IUPAC name is 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID157315095
Molecular FormulaC45H52F4N16O6S
Molecular Weight1021.08 g/mol
Exact Mass1020.39
IUPAC Name2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.NCCc1ccc(OCCN2CCC(F)(F)C2)cc1.Nc1nc(NCCc2ccc(OCCN3CCC(F)(F)C3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C22H24F2N8O2.C14H20F2N2O.C9H8N6O3S/c23-22(24)8-10-31(14-22)11-13-33-16-5-3-15(4-6-16)7-9-26-20-28-19(25)32-21(29-20)27-18(30-32)17-2-1-12-34-17;15-14(16)6-8-18(11-14)9-10-19-13-3-1-12(2-4-13)5-7-17;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,12H,7-11,13-14H2,(H3,25,26,27,28,29,30);1-4H,5-11,17H2;2-4H,1H3,(H2,10,11,12,13,14)
InChIKeyBDMOCPVBJCOLGI-UHFFFAOYSA-N
XLogP4.41
TPSA287.39 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.08
LogP ≤ 54.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 157315095) is 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is CS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.NCCc1ccc(OCCN2CCC(F)(F)C2)cc1.Nc1nc(NCCc2ccc(OCCN3CCC(F)(F)C3)cc2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is BDMOCPVBJCOLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N8O2.C14H20F2N2O.C9H8N6O3S/c23-22(24)8-10-31(14-22)11-13-33-16-5-3-15(4-6-16)7-9-26-20-28-19(25)32-21(29-20)27-18(30-32)17-2-1-12-34-17;15-14(16)6-8-18(11-14)9-10-19-13-3-1-12(2-4-13)5-7-17;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,12H,7-11,13-14H2,(H3,25,26,27,28,29,30);1-4H,5-11,17H2;2-4H,1H3,(H2,10,11,12,13,14).
What are the key properties of 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 1021.08 g/mol, XLogP of 4.41, 17 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropyrrolidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 157315095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).