2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-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

C51H54N18O6S — CID 159806306

About 2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-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-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-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 159806306) has the molecular formula C51H54N18O6S and a molecular weight of 1047.18 g/mol. Its IUPAC name is 2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-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 Name: 2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-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: 159806306
• Molecular Formula: C51H54N18O6S
• Molecular Weight: 1047.18 g/mol
• Exact Mass: 1046.42
• IUPAC Name: 2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-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
• SMILES: CS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.NCCc1ccc(OCCN2Cc3ccncc3C2)cc1.Nc1nc(NCCc2ccc(OCCN3Cc4ccncc4C3)cc2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C25H25N9O2.C17H21N3O.C9H8N6O3S/c26-23-30-24(31-25-29-22(32-34(23)25)21-2-1-12-36-21)28-10-7-17-3-5-20(6-4-17)35-13-11-33-15-18-8-9-27-14-19(18)16-33;18-7-5-14-1-3-17(4-2-14)21-10-9-20-12-15-6-8-19-11-16(15)13-20;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,8-9,12,14H,7,10-11,13,15-16H2,(H3,26,28,29,30,31,32);1-4,6,8,11H,5,7,9-10,12-13,18H2;2-4H,1H3,(H2,10,11,12,13,14)
• InChIKey: NKLBILLURMROIH-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 313.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.18
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-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-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-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 159806306) is 2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-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-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-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-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-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(OCCN2Cc3ccncc3C2)cc1.Nc1nc(NCCc2ccc(OCCN3Cc4ccncc4C3)cc2)nc2nc(-c3ccco3)nn12.

What is the InChIKey of 2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-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 NKLBILLURMROIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O2.C17H21N3O.C9H8N6O3S/c26-23-30-24(31-25-29-22(32-34(23)25)21-2-1-12-36-21)28-10-7-17-3-5-20(6-4-17)35-13-11-33-15-18-8-9-27-14-19(18)16-33;18-7-5-14-1-3-17(4-2-14)21-10-9-20-12-15-6-8-19-11-16(15)13-20;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,8-9,12,14H,7,10-11,13,15-16H2,(H3,26,28,29,30,31,32);1-4,6,8,11H,5,7,9-10,12-13,18H2;2-4H,1H3,(H2,10,11,12,13,14).

What are the key properties of 2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-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-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-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 1047.18 g/mol, XLogP of 4.55, 17 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-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 159806306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).