4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-aminoethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]amino]ethyl]carbamate

C72H85N39O10S4 — CID 157451141

About 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-aminoethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]amino]ethyl]carbamate

4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-aminoethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]amino]ethyl]carbamate (PubChem CID 157451141) has the molecular formula C72H85N39O10S4 and a molecular weight of 1785.00 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-aminoethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]amino]ethyl]carbamate.

Molecular Properties

• Compound Name: 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-aminoethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]amino]ethyl]carbamate
• PubChem CID: 157451141
• Molecular Formula: C72H85N39O10S4
• Molecular Weight: 1785.00 g/mol
• Exact Mass: 1783.62
• IUPAC Name: 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-aminoethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]amino]ethyl]carbamate
• SMILES: Cc1c(NCc2ccccc2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.Cc1nc(NCCN)cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1.Cc1nc(NCCNC(=O)OCc2ccccc2)cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1.NCCNc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1
• InChI: InChI=1S/C23H26N10O4S.C20H21N9O2S.C15H20N10O2S.C14H18N10O2S/c1-15-28-19(26-11-12-27-23(34)37-14-16-5-3-2-4-6-16)13-20(29-15)33-21(24)31-22(32-33)30-17-7-9-18(10-8-17)38(25,35)36;1-13-17(23-11-14-5-3-2-4-6-14)24-12-25-18(13)29-19(21)27-20(28-29)26-15-7-9-16(10-8-15)32(22,30)31;1-9-20-12(19-7-6-16)8-13(21-9)25-14(17)23-15(24-25)22-10-2-4-11(5-3-10)28(18,26)27;15-5-6-18-11-7-12(20-8-19-11)24-13(16)22-14(23-24)21-9-1-3-10(4-2-9)27(17,25)26/h2-10,13H,11-12,14H2,1H3,(H,27,34)(H2,25,35,36)(H,26,28,29)(H3,24,30,31,32);2-10,12H,11H2,1H3,(H2,22,30,31)(H,23,24,25)(H3,21,26,27,28);2-5,8H,6-7,16H2,1H3,(H2,18,26,27)(H,19,20,21)(H3,17,22,23,24);1-4,7-8H,5-6,15H2,(H2,17,25,26)(H,18,19,20)(H3,16,21,22,23)
• InChIKey: BSUXXRXIUAIKOF-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 757.29 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 44
• Rotatable Bonds: 31
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1785.00
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-aminoethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]amino]ethyl]carbamate?

The IUPAC name of 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-aminoethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]amino]ethyl]carbamate (CID 157451141) is 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-aminoethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]amino]ethyl]carbamate.

What is the SMILES notation for 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-aminoethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]amino]ethyl]carbamate?

The canonical SMILES for 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-aminoethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]amino]ethyl]carbamate is Cc1c(NCc2ccccc2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.Cc1nc(NCCN)cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1.Cc1nc(NCCNC(=O)OCc2ccccc2)cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1.NCCNc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.

What is the InChIKey of 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-aminoethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]amino]ethyl]carbamate?

The InChIKey is BSUXXRXIUAIKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N10O4S.C20H21N9O2S.C15H20N10O2S.C14H18N10O2S/c1-15-28-19(26-11-12-27-23(34)37-14-16-5-3-2-4-6-16)13-20(29-15)33-21(24)31-22(32-33)30-17-7-9-18(10-8-17)38(25,35)36;1-13-17(23-11-14-5-3-2-4-6-14)24-12-25-18(13)29-19(21)27-20(28-29)26-15-7-9-16(10-8-15)32(22,30)31;1-9-20-12(19-7-6-16)8-13(21-9)25-14(17)23-15(24-25)22-10-2-4-11(5-3-10)28(18,26)27;15-5-6-18-11-7-12(20-8-19-11)24-13(16)22-14(23-24)21-9-1-3-10(4-2-9)27(17,25)26/h2-10,13H,11-12,14H2,1H3,(H,27,34)(H2,25,35,36)(H,26,28,29)(H3,24,30,31,32);2-10,12H,11H2,1H3,(H2,22,30,31)(H,23,24,25)(H3,21,26,27,28);2-5,8H,6-7,16H2,1H3,(H2,18,26,27)(H,19,20,21)(H3,17,22,23,24);1-4,7-8H,5-6,15H2,(H2,17,25,26)(H,18,19,20)(H3,16,21,22,23).

What are the key properties of 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-aminoethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]amino]ethyl]carbamate?

4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-aminoethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]amino]ethyl]carbamate has a molecular weight of 1785.00 g/mol, XLogP of 2.74, 31 rotatable bonds, 19 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-aminoethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(benzylamino)-5-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;benzyl N-[2-[[6-[5-amino-3-(4-sulfamoylanilino)-1,2,4-triazol-1-yl]-2-methylpyrimidin-4-yl]amino]ethyl]carbamate is sourced from PubChem (CID 157451141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).