4-(2-aminoethyl)-N-(pyridin-2-ylmethyl)aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

C45H46N18O4S — CID 161149400

About 4-(2-aminoethyl)-N-(pyridin-2-ylmethyl)aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine

4-(2-aminoethyl)-N-(pyridin-2-ylmethyl)aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (PubChem CID 161149400) has the molecular formula C45H46N18O4S and a molecular weight of 935.05 g/mol. Its IUPAC name is 4-(2-aminoethyl)-N-(pyridin-2-ylmethyl)aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

Molecular Properties

• Compound Name: 4-(2-aminoethyl)-N-(pyridin-2-ylmethyl)aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
• PubChem CID: 161149400
• Molecular Formula: C45H46N18O4S
• Molecular Weight: 935.05 g/mol
• Exact Mass: 934.37
• IUPAC Name: 4-(2-aminoethyl)-N-(pyridin-2-ylmethyl)aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine
• SMILES: CS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.NCCc1ccc(NCc2ccccn2)cc1.Nc1nc(NCCc2ccc(NCc3ccccn3)cc2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C22H21N9O.C14H17N3.C9H8N6O3S/c23-20-28-21(29-22-27-19(30-31(20)22)18-5-3-13-32-18)25-12-10-15-6-8-16(9-7-15)26-14-17-4-1-2-11-24-17;15-9-8-12-4-6-13(7-5-12)17-11-14-3-1-2-10-16-14;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-9,11,13,26H,10,12,14H2,(H3,23,25,27,28,29,30);1-7,10,17H,8-9,11,15H2;2-4H,1H3,(H2,10,11,12,13,14)
• InChIKey: UOLYBTGZCNAWDU-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 312.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.05
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-N-(pyridin-2-ylmethyl)aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

The IUPAC name of 4-(2-aminoethyl)-N-(pyridin-2-ylmethyl)aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine (CID 161149400) is 4-(2-aminoethyl)-N-(pyridin-2-ylmethyl)aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine.

What is the SMILES notation for 4-(2-aminoethyl)-N-(pyridin-2-ylmethyl)aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

The canonical SMILES for 4-(2-aminoethyl)-N-(pyridin-2-ylmethyl)aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is CS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.NCCc1ccc(NCc2ccccn2)cc1.Nc1nc(NCCc2ccc(NCc3ccccn3)cc2)nc2nc(-c3ccco3)nn12.

What is the InChIKey of 4-(2-aminoethyl)-N-(pyridin-2-ylmethyl)aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

The InChIKey is UOLYBTGZCNAWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9O.C14H17N3.C9H8N6O3S/c23-20-28-21(29-22-27-19(30-31(20)22)18-5-3-13-32-18)25-12-10-15-6-8-16(9-7-15)26-14-17-4-1-2-11-24-17;15-9-8-12-4-6-13(7-5-12)17-11-14-3-1-2-10-16-14;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-9,11,13,26H,10,12,14H2,(H3,23,25,27,28,29,30);1-7,10,17H,8-9,11,15H2;2-4H,1H3,(H2,10,11,12,13,14).

What are the key properties of 4-(2-aminoethyl)-N-(pyridin-2-ylmethyl)aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine?

4-(2-aminoethyl)-N-(pyridin-2-ylmethyl)aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine has a molecular weight of 935.05 g/mol, XLogP of 4.98, 15 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethyl)-N-(pyridin-2-ylmethyl)aniline;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine;2-(furan-2-yl)-5-N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine is sourced from PubChem (CID 161149400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).