2-(furan-2-yl)-5-N-methyl-5-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-[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;N-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine

C47H60N16O6S — CID 157057276

About 2-(furan-2-yl)-5-N-methyl-5-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-[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;N-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine

2-(furan-2-yl)-5-N-methyl-5-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-[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;N-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine (PubChem CID 157057276) has the molecular formula C47H60N16O6S and a molecular weight of 977.17 g/mol. Its IUPAC name is 2-(furan-2-yl)-5-N-methyl-5-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-[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;N-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine.

Molecular Properties

• Compound Name: 2-(furan-2-yl)-5-N-methyl-5-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-[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;N-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
• PubChem CID: 157057276
• Molecular Formula: C47H60N16O6S
• Molecular Weight: 977.17 g/mol
• Exact Mass: 976.46
• IUPAC Name: 2-(furan-2-yl)-5-N-methyl-5-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-[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;N-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
• SMILES: CN(CCc1ccc(OCCN2CCCC2)cc1)c1nc(N)n2nc(-c3ccco3)nc2n1.CNCCc1ccc(OCCN2CCCC2)cc1.CS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1
• InChI: InChI=1S/C23H28N8O2.C15H24N2O.C9H8N6O3S/c1-29(13-10-17-6-8-18(9-7-17)32-16-14-30-11-2-3-12-30)22-26-21(24)31-23(27-22)25-20(28-31)19-5-4-15-33-19;1-16-9-8-14-4-6-15(7-5-14)18-13-12-17-10-2-3-11-17;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h4-9,15H,2-3,10-14,16H2,1H3,(H2,24,25,26,27,28);4-7,16H,2-3,8-13H2,1H3;2-4H,1H3,(H2,10,11,12,13,14)
• InChIKey: AAXFRKFDYZRCSI-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 264.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.17
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-5-N-methyl-5-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-[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;N-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine?

The IUPAC name of 2-(furan-2-yl)-5-N-methyl-5-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-[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;N-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine (CID 157057276) is 2-(furan-2-yl)-5-N-methyl-5-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-[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;N-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine.

What is the SMILES notation for 2-(furan-2-yl)-5-N-methyl-5-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-[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;N-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine?

The canonical SMILES for 2-(furan-2-yl)-5-N-methyl-5-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-[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;N-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine is CN(CCc1ccc(OCCN2CCCC2)cc1)c1nc(N)n2nc(-c3ccco3)nc2n1.CNCCc1ccc(OCCN2CCCC2)cc1.CS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.

What is the InChIKey of 2-(furan-2-yl)-5-N-methyl-5-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-[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;N-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine?

The InChIKey is AAXFRKFDYZRCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O2.C15H24N2O.C9H8N6O3S/c1-29(13-10-17-6-8-18(9-7-17)32-16-14-30-11-2-3-12-30)22-26-21(24)31-23(27-22)25-20(28-31)19-5-4-15-33-19;1-16-9-8-14-4-6-15(7-5-14)18-13-12-17-10-2-3-11-17;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h4-9,15H,2-3,10-14,16H2,1H3,(H2,24,25,26,27,28);4-7,16H,2-3,8-13H2,1H3;2-4H,1H3,(H2,10,11,12,13,14).

What are the key properties of 2-(furan-2-yl)-5-N-methyl-5-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-[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;N-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine?

2-(furan-2-yl)-5-N-methyl-5-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-[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;N-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine has a molecular weight of 977.17 g/mol, XLogP of 4.20, 18 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(furan-2-yl)-5-N-methyl-5-N-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]-[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;N-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine is sourced from PubChem (CID 157057276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).