4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

C76H86N36O10S5 — CID 159871622

About 4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 159871622) has the molecular formula C76H86N36O10S5 and a molecular weight of 1824.10 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• PubChem CID: 159871622
• Molecular Formula: C76H86N36O10S5
• Molecular Weight: 1824.10 g/mol
• Exact Mass: 1822.59
• IUPAC Name: 4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• SMILES: CNCCOc1ccc2nc(-n3nc(Nc4ccc(S(N)(=O)=O)cc4)nc3N)sc2c1.C[C@@H](Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)c1ccccc1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC(CCO)c2ccccc2)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC2CCNCC2)ncn1
• InChI: InChI=1S/C21H23N9O3S.C20H21N9O2S.C18H20N8O3S2.C17H22N10O2S/c22-20-28-21(26-15-6-8-16(9-7-15)34(23,32)33)29-30(20)19-12-18(24-13-25-19)27-17(10-11-31)14-4-2-1-3-5-14;1-13(14-5-3-2-4-6-14)25-17-11-18(24-12-23-17)29-19(21)27-20(28-29)26-15-7-9-16(10-8-15)32(22,30)31;1-21-8-9-29-12-4-7-14-15(10-12)30-18(23-14)26-16(19)24-17(25-26)22-11-2-5-13(6-3-11)31(20,27)28;18-16-25-17(24-11-1-3-13(4-2-11)30(19,28)29)26-27(16)15-9-14(21-10-22-15)23-12-5-7-20-8-6-12/h1-9,12-13,17,31H,10-11H2,(H2,23,32,33)(H,24,25,27)(H3,22,26,28,29);2-13H,1H3,(H2,22,30,31)(H,23,24,25)(H3,21,26,27,28);2-7,10,21H,8-9H2,1H3,(H2,20,27,28)(H3,19,22,24,25);1-4,9-10,12,20H,5-8H2,(H2,19,28,29)(H,21,22,23)(H3,18,24,25,26)/t;13-;;/m.1../s1
• InChIKey: NSKQGOXCPYUDBJ-DHGFTJAXSA-N
• XLogP: 5.41
• TPSA: 695.52 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 43
• Rotatable Bonds: 30
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1824.10
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	43

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-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The IUPAC name of 4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 159871622) is 4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

What is the SMILES notation for 4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The canonical SMILES for 4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is CNCCOc1ccc2nc(-n3nc(Nc4ccc(S(N)(=O)=O)cc4)nc3N)sc2c1.C[C@@H](Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)c1ccccc1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC(CCO)c2ccccc2)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC2CCNCC2)ncn1.

What is the InChIKey of 4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The InChIKey is NSKQGOXCPYUDBJ-DHGFTJAXSA-N. The full InChI is InChI=1S/C21H23N9O3S.C20H21N9O2S.C18H20N8O3S2.C17H22N10O2S/c22-20-28-21(26-15-6-8-16(9-7-15)34(23,32)33)29-30(20)19-12-18(24-13-25-19)27-17(10-11-31)14-4-2-1-3-5-14;1-13(14-5-3-2-4-6-14)25-17-11-18(24-12-23-17)29-19(21)27-20(28-29)26-15-7-9-16(10-8-15)32(22,30)31;1-21-8-9-29-12-4-7-14-15(10-12)30-18(23-14)26-16(19)24-17(25-26)22-11-2-5-13(6-3-11)31(20,27)28;18-16-25-17(24-11-1-3-13(4-2-11)30(19,28)29)26-27(16)15-9-14(21-10-22-15)23-12-5-7-20-8-6-12/h1-9,12-13,17,31H,10-11H2,(H2,23,32,33)(H,24,25,27)(H3,22,26,28,29);2-13H,1H3,(H2,22,30,31)(H,23,24,25)(H3,21,26,27,28);2-7,10,21H,8-9H2,1H3,(H2,20,27,28)(H3,19,22,24,25);1-4,9-10,12,20H,5-8H2,(H2,19,28,29)(H,21,22,23)(H3,18,24,25,26)/t;13-;;/m.1../s1.

What are the key properties of 4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 1824.10 g/mol, XLogP of 5.41, 30 rotatable bonds, 18 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-1-[6-[(3-hydroxy-1-phenylpropyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[2-(methylamino)ethoxy]-1,3-benzothiazol-2-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(piperidin-4-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 159871622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).