1-[4-(2-aminoethyl)phenyl]-4-(azetidin-1-yl)butan-1-one;4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-[2-(azetidin-1-yl)ethyl]benzamide;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C46H55N17O6S — CID 159128901

About 1-[4-(2-aminoethyl)phenyl]-4-(azetidin-1-yl)butan-1-one;4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-[2-(azetidin-1-yl)ethyl]benzamide;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

1-[4-(2-aminoethyl)phenyl]-4-(azetidin-1-yl)butan-1-one;4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-[2-(azetidin-1-yl)ethyl]benzamide;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 159128901) has the molecular formula C46H55N17O6S and a molecular weight of 974.13 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)phenyl]-4-(azetidin-1-yl)butan-1-one;4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-[2-(azetidin-1-yl)ethyl]benzamide;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

• Compound Name: 1-[4-(2-aminoethyl)phenyl]-4-(azetidin-1-yl)butan-1-one;4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-[2-(azetidin-1-yl)ethyl]benzamide;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
• PubChem CID: 159128901
• Molecular Formula: C46H55N17O6S
• Molecular Weight: 974.13 g/mol
• Exact Mass: 973.42
• IUPAC Name: 1-[4-(2-aminoethyl)phenyl]-4-(azetidin-1-yl)butan-1-one;4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-[2-(azetidin-1-yl)ethyl]benzamide;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(C(=O)CCCN2CCC2)cc1.Nc1nc(NCCc2ccc(C(=O)NCCN3CCC3)cc2)nc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C22H25N9O2.C15H22N2O.C9H8N6O3S/c23-20-27-21(28-22-26-18(29-31(20)22)17-3-1-14-33-17)25-9-8-15-4-6-16(7-5-15)19(32)24-10-13-30-11-2-12-30;16-9-8-13-4-6-14(7-5-13)15(18)3-1-10-17-11-2-12-17;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1,3-7,14H,2,8-13H2,(H,24,32)(H3,23,25,26,27,28,29);4-7H,1-3,8-12,16H2;2-4H,1H3,(H2,10,11,12,13,14)
• InChIKey: KGPZHAIMBLPDFT-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 315.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.13
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)phenyl]-4-(azetidin-1-yl)butan-1-one;4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-[2-(azetidin-1-yl)ethyl]benzamide;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

The IUPAC name of 1-[4-(2-aminoethyl)phenyl]-4-(azetidin-1-yl)butan-1-one;4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-[2-(azetidin-1-yl)ethyl]benzamide;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 159128901) is 1-[4-(2-aminoethyl)phenyl]-4-(azetidin-1-yl)butan-1-one;4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-[2-(azetidin-1-yl)ethyl]benzamide;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 1-[4-(2-aminoethyl)phenyl]-4-(azetidin-1-yl)butan-1-one;4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-[2-(azetidin-1-yl)ethyl]benzamide;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

The canonical SMILES for 1-[4-(2-aminoethyl)phenyl]-4-(azetidin-1-yl)butan-1-one;4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-[2-(azetidin-1-yl)ethyl]benzamide;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(C(=O)CCCN2CCC2)cc1.Nc1nc(NCCc2ccc(C(=O)NCCN3CCC3)cc2)nc2nc(-c3ccco3)nn12.

What is the InChIKey of 1-[4-(2-aminoethyl)phenyl]-4-(azetidin-1-yl)butan-1-one;4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-[2-(azetidin-1-yl)ethyl]benzamide;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

The InChIKey is KGPZHAIMBLPDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O2.C15H22N2O.C9H8N6O3S/c23-20-27-21(28-22-26-18(29-31(20)22)17-3-1-14-33-17)25-9-8-15-4-6-16(7-5-15)19(32)24-10-13-30-11-2-12-30;16-9-8-13-4-6-14(7-5-13)15(18)3-1-10-17-11-2-12-17;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1,3-7,14H,2,8-13H2,(H,24,32)(H3,23,25,26,27,28,29);4-7H,1-3,8-12,16H2;2-4H,1H3,(H2,10,11,12,13,14).

What are the key properties of 1-[4-(2-aminoethyl)phenyl]-4-(azetidin-1-yl)butan-1-one;4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-[2-(azetidin-1-yl)ethyl]benzamide;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?

1-[4-(2-aminoethyl)phenyl]-4-(azetidin-1-yl)butan-1-one;4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-[2-(azetidin-1-yl)ethyl]benzamide;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 974.13 g/mol, XLogP of 3.07, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-aminoethyl)phenyl]-4-(azetidin-1-yl)butan-1-one;4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]-N-[2-(azetidin-1-yl)ethyl]benzamide;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 159128901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).