5-[2-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;5-[7-[(3-fluorophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(furan-2-yl)purin-2-amine;2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C79H74ClF8N29O5 — CID 161230924

About 5-[2-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;5-[7-[(3-fluorophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(furan-2-yl)purin-2-amine;2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

5-[2-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;5-[7-[(3-fluorophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(furan-2-yl)purin-2-amine;2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 161230924) has the molecular formula C79H74ClF8N29O5 and a molecular weight of 1697.10 g/mol. Its IUPAC name is 5-[2-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;5-[7-[(3-fluorophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(furan-2-yl)purin-2-amine;2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

• Compound Name: 5-[2-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;5-[7-[(3-fluorophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(furan-2-yl)purin-2-amine;2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• PubChem CID: 161230924
• Molecular Formula: C79H74ClF8N29O5
• Molecular Weight: 1697.10 g/mol
• Exact Mass: 1695.60
• IUPAC Name: 5-[2-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;5-[7-[(3-fluorophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(furan-2-yl)purin-2-amine;2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• SMILES: Nc1nc(-c2ccco2)c2ncn(Cc3ccc(C(F)(F)F)cc3F)c2n1.Nc1nc(CCC2CCCN2Cc2ccnc(Cl)c2)nc2nc(-c3ccco3)nn12.Nc1nc(N2CCN(Cc3c(F)cc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12.Nc1nc(N2CCN3CC(COc4cccc(F)c4)CCC3C2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C23H25FN8O2.C20H21ClN8O.C19H17F3N8O.C17H11F4N5O/c24-16-3-1-4-18(11-16)34-14-15-6-7-17-13-31(9-8-30(17)12-15)22-27-21(25)32-23(28-22)26-20(29-32)19-5-2-10-33-19;21-16-11-13(7-8-23-16)12-28-9-1-3-14(28)5-6-17-24-19(22)29-20(25-17)26-18(27-29)15-4-2-10-30-15;20-11-8-13(21)12(14(22)9-11)10-28-3-5-29(6-4-28)18-25-17(23)30-19(26-18)24-16(27-30)15-2-1-7-31-15;18-11-6-10(17(19,20)21)4-3-9(11)7-26-8-23-14-13(12-2-1-5-27-12)24-16(22)25-15(14)26/h1-5,10-11,15,17H,6-9,12-14H2,(H2,25,26,27,28,29);2,4,7-8,10-11,14H,1,3,5-6,9,12H2,(H2,22,24,25,26,27);1-2,7-9H,3-6,10H2,(H2,23,24,25,26,27);1-6,8H,7H2,(H2,22,24,25)
• InChIKey: UYSUWDBADSDFFA-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 406.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 18
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1697.10
LogP ≤ 5	11.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;5-[7-[(3-fluorophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(furan-2-yl)purin-2-amine;2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

The IUPAC name of 5-[2-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;5-[7-[(3-fluorophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(furan-2-yl)purin-2-amine;2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 161230924) is 5-[2-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;5-[7-[(3-fluorophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(furan-2-yl)purin-2-amine;2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

What is the SMILES notation for 5-[2-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;5-[7-[(3-fluorophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(furan-2-yl)purin-2-amine;2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

The canonical SMILES for 5-[2-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;5-[7-[(3-fluorophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(furan-2-yl)purin-2-amine;2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is Nc1nc(-c2ccco2)c2ncn(Cc3ccc(C(F)(F)F)cc3F)c2n1.Nc1nc(CCC2CCCN2Cc2ccnc(Cl)c2)nc2nc(-c3ccco3)nn12.Nc1nc(N2CCN(Cc3c(F)cc(F)cc3F)CC2)nc2nc(-c3ccco3)nn12.Nc1nc(N2CCN3CC(COc4cccc(F)c4)CCC3C2)nc2nc(-c3ccco3)nn12.

What is the InChIKey of 5-[2-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;5-[7-[(3-fluorophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(furan-2-yl)purin-2-amine;2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

The InChIKey is UYSUWDBADSDFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN8O2.C20H21ClN8O.C19H17F3N8O.C17H11F4N5O/c24-16-3-1-4-18(11-16)34-14-15-6-7-17-13-31(9-8-30(17)12-15)22-27-21(25)32-23(28-22)26-20(29-32)19-5-2-10-33-19;21-16-11-13(7-8-23-16)12-28-9-1-3-14(28)5-6-17-24-19(22)29-20(25-17)26-18(27-29)15-4-2-10-30-15;20-11-8-13(21)12(14(22)9-11)10-28-3-5-29(6-4-28)18-25-17(23)30-19(26-18)24-16(27-30)15-2-1-7-31-15;18-11-6-10(17(19,20)21)4-3-9(11)7-26-8-23-14-13(12-2-1-5-27-12)24-16(22)25-15(14)26/h1-5,10-11,15,17H,6-9,12-14H2,(H2,25,26,27,28,29);2,4,7-8,10-11,14H,1,3,5-6,9,12H2,(H2,22,24,25,26,27);1-2,7-9H,3-6,10H2,(H2,23,24,25,26,27);1-6,8H,7H2,(H2,22,24,25).

What are the key properties of 5-[2-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;5-[7-[(3-fluorophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(furan-2-yl)purin-2-amine;2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

5-[2-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;5-[7-[(3-fluorophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(furan-2-yl)purin-2-amine;2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 1697.10 g/mol, XLogP of 11.46, 18 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1-[(2-chloro-4-pyridinyl)methyl]pyrrolidin-2-yl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;5-[7-[(3-fluorophenoxy)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-6-(furan-2-yl)purin-2-amine;2-(furan-2-yl)-5-[4-[(2,4,6-trifluorophenyl)methyl]piperazin-1-yl]-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 161230924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).