4-[[5-amino-1-[6-(benzylamino)-5-ethylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[benzyl-[2-(dimethylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

C87H97N37O8S4 — CID 159600497

About 4-[[5-amino-1-[6-(benzylamino)-5-ethylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[benzyl-[2-(dimethylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

4-[[5-amino-1-[6-(benzylamino)-5-ethylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[benzyl-[2-(dimethylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 159600497) has the molecular formula C87H97N37O8S4 and a molecular weight of 1917.25 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-(benzylamino)-5-ethylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[benzyl-[2-(dimethylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-amino-1-[6-(benzylamino)-5-ethylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[benzyl-[2-(dimethylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• PubChem CID: 159600497
• Molecular Formula: C87H97N37O8S4
• Molecular Weight: 1917.25 g/mol
• Exact Mass: 1915.72
• IUPAC Name: 4-[[5-amino-1-[6-(benzylamino)-5-ethylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[benzyl-[2-(dimethylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• SMILES: CCc1c(NCc2ccccc2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.CN(C)CCN(Cc1ccccc1)c1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.C[C@H](c1ccccc1)N(C)c1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC2CCCc3ccccc32)ncn1
• InChI: InChI=1S/C23H28N10O2S.C22H23N9O2S.2C21H23N9O2S/c1-31(2)12-13-32(15-17-6-4-3-5-7-17)20-14-21(27-16-26-20)33-22(24)29-23(30-33)28-18-8-10-19(11-9-18)36(25,34)35;23-21-29-22(27-15-8-10-16(11-9-15)34(24,32)33)30-31(21)20-12-19(25-13-26-20)28-18-7-3-5-14-4-1-2-6-17(14)18;1-14(15-6-4-3-5-7-15)29(2)18-12-19(25-13-24-18)30-20(22)27-21(28-30)26-16-8-10-17(11-9-16)33(23,31)32;1-2-17-18(24-12-14-6-4-3-5-7-14)25-13-26-19(17)30-20(22)28-21(29-30)27-15-8-10-16(11-9-15)33(23,31)32/h3-11,14,16H,12-13,15H2,1-2H3,(H2,25,34,35)(H3,24,28,29,30);1-2,4,6,8-13,18H,3,5,7H2,(H2,24,32,33)(H,25,26,28)(H3,23,27,29,30);3-14H,1-2H3,(H2,23,31,32)(H3,22,26,27,28);3-11,13H,2,12H2,1H3,(H2,23,31,32)(H,24,25,26)(H3,22,27,28,29)/t;;14-;/m..1./s1
• InChIKey: MLKKNNGBEGCJEB-PIXPJRFFSA-N
• XLogP: 8.55
• TPSA: 652.58 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 41
• Rotatable Bonds: 31
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1917.25
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-(benzylamino)-5-ethylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[benzyl-[2-(dimethylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The IUPAC name of 4-[[5-amino-1-[6-(benzylamino)-5-ethylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[benzyl-[2-(dimethylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 159600497) is 4-[[5-amino-1-[6-(benzylamino)-5-ethylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[benzyl-[2-(dimethylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

What is the SMILES notation for 4-[[5-amino-1-[6-(benzylamino)-5-ethylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[benzyl-[2-(dimethylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The canonical SMILES for 4-[[5-amino-1-[6-(benzylamino)-5-ethylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[benzyl-[2-(dimethylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is CCc1c(NCc2ccccc2)ncnc1-n1nc(Nc2ccc(S(N)(=O)=O)cc2)nc1N.CN(C)CCN(Cc1ccccc1)c1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.C[C@H](c1ccccc1)N(C)c1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC2CCCc3ccccc32)ncn1.

What is the InChIKey of 4-[[5-amino-1-[6-(benzylamino)-5-ethylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[benzyl-[2-(dimethylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The InChIKey is MLKKNNGBEGCJEB-PIXPJRFFSA-N. The full InChI is InChI=1S/C23H28N10O2S.C22H23N9O2S.2C21H23N9O2S/c1-31(2)12-13-32(15-17-6-4-3-5-7-17)20-14-21(27-16-26-20)33-22(24)29-23(30-33)28-18-8-10-19(11-9-18)36(25,34)35;23-21-29-22(27-15-8-10-16(11-9-15)34(24,32)33)30-31(21)20-12-19(25-13-26-20)28-18-7-3-5-14-4-1-2-6-17(14)18;1-14(15-6-4-3-5-7-15)29(2)18-12-19(25-13-24-18)30-20(22)27-21(28-30)26-16-8-10-17(11-9-16)33(23,31)32;1-2-17-18(24-12-14-6-4-3-5-7-14)25-13-26-19(17)30-20(22)28-21(29-30)27-15-8-10-16(11-9-15)33(23,31)32/h3-11,14,16H,12-13,15H2,1-2H3,(H2,25,34,35)(H3,24,28,29,30);1-2,4,6,8-13,18H,3,5,7H2,(H2,24,32,33)(H,25,26,28)(H3,23,27,29,30);3-14H,1-2H3,(H2,23,31,32)(H3,22,26,27,28);3-11,13H,2,12H2,1H3,(H2,23,31,32)(H,24,25,26)(H3,22,27,28,29)/t;;14-;/m..1./s1.

What are the key properties of 4-[[5-amino-1-[6-(benzylamino)-5-ethylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[benzyl-[2-(dimethylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

4-[[5-amino-1-[6-(benzylamino)-5-ethylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[benzyl-[2-(dimethylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 1917.25 g/mol, XLogP of 8.55, 31 rotatable bonds, 14 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-1-[6-(benzylamino)-5-ethylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[benzyl-[2-(dimethylamino)ethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[methyl-[(1R)-1-phenylethyl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 159600497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).