4-[[5-amino-1-[6-(dimethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

C65H74N36O10S5 — CID 158297373

About 4-[[5-amino-1-[6-(dimethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

4-[[5-amino-1-[6-(dimethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 158297373) has the molecular formula C65H74N36O10S5 and a molecular weight of 1679.88 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-(dimethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-amino-1-[6-(dimethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• PubChem CID: 158297373
• Molecular Formula: C65H74N36O10S5
• Molecular Weight: 1679.88 g/mol
• Exact Mass: 1678.50
• IUPAC Name: 4-[[5-amino-1-[6-(dimethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• SMILES: CN(C)c1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.CNCCN(C)c1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.COc1ccc2nc(-n3nc(Nc4ccc(S(N)(=O)=O)cc4)nc3N)sc2n1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(N[C@H](CO)c2ccccc2)ncn1
• InChI: InChI=1S/C20H21N9O3S.C16H22N10O2S.C15H14N8O3S2.C14H17N9O2S/c21-19-27-20(25-14-6-8-15(9-7-14)33(22,31)32)28-29(19)18-10-17(23-12-24-18)26-16(11-30)13-4-2-1-3-5-13;1-19-7-8-25(2)13-9-14(21-10-20-13)26-15(17)23-16(24-26)22-11-3-5-12(6-4-11)29(18,27)28;1-26-11-7-6-10-12(20-11)27-15(19-10)23-13(16)21-14(22-23)18-8-2-4-9(5-3-8)28(17,24)25;1-22(2)11-7-12(18-8-17-11)23-13(15)20-14(21-23)19-9-3-5-10(6-4-9)26(16,24)25/h1-10,12,16,30H,11H2,(H2,22,31,32)(H,23,24,26)(H3,21,25,27,28);3-6,9-10,19H,7-8H2,1-2H3,(H2,18,27,28)(H3,17,22,23,24);2-7H,1H3,(H2,17,24,25)(H3,16,18,21,22);3-8H,1-2H3,(H2,16,24,25)(H3,15,19,20,21)/t16-;;;/m1.../s1
• InChIKey: GMBQFSLCDPXFMX-UFRNLTNDSA-N
• XLogP: 2.21
• TPSA: 678.80 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 43
• Rotatable Bonds: 26
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1679.88
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	43

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-(dimethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The IUPAC name of 4-[[5-amino-1-[6-(dimethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 158297373) is 4-[[5-amino-1-[6-(dimethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

What is the SMILES notation for 4-[[5-amino-1-[6-(dimethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The canonical SMILES for 4-[[5-amino-1-[6-(dimethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is CN(C)c1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.CNCCN(C)c1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.COc1ccc2nc(-n3nc(Nc4ccc(S(N)(=O)=O)cc4)nc3N)sc2n1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(N[C@H](CO)c2ccccc2)ncn1.

What is the InChIKey of 4-[[5-amino-1-[6-(dimethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The InChIKey is GMBQFSLCDPXFMX-UFRNLTNDSA-N. The full InChI is InChI=1S/C20H21N9O3S.C16H22N10O2S.C15H14N8O3S2.C14H17N9O2S/c21-19-27-20(25-14-6-8-15(9-7-14)33(22,31)32)28-29(19)18-10-17(23-12-24-18)26-16(11-30)13-4-2-1-3-5-13;1-19-7-8-25(2)13-9-14(21-10-20-13)26-15(17)23-16(24-26)22-11-3-5-12(6-4-11)29(18,27)28;1-26-11-7-6-10-12(20-11)27-15(19-10)23-13(16)21-14(22-23)18-8-2-4-9(5-3-8)28(17,24)25;1-22(2)11-7-12(18-8-17-11)23-13(15)20-14(21-23)19-9-3-5-10(6-4-9)26(16,24)25/h1-10,12,16,30H,11H2,(H2,22,31,32)(H,23,24,26)(H3,21,25,27,28);3-6,9-10,19H,7-8H2,1-2H3,(H2,18,27,28)(H3,17,22,23,24);2-7H,1H3,(H2,17,24,25)(H3,16,18,21,22);3-8H,1-2H3,(H2,16,24,25)(H3,15,19,20,21)/t16-;;;/m1.../s1.

What are the key properties of 4-[[5-amino-1-[6-(dimethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

4-[[5-amino-1-[6-(dimethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 1679.88 g/mol, XLogP of 2.21, 26 rotatable bonds, 15 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-1-[6-(dimethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1S)-2-hydroxy-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-(5-methoxy-[1,3]thiazolo[5,4-b]pyridin-2-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 158297373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).