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-[2-methyl-6-(piperidin-4-ylamino)pyrimidin-4-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

C82H96N38O8S4 — CID 160954991

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-[2-methyl-6-(piperidin-4-ylamino)pyrimidin-4-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-(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-[2-methyl-6-(piperidin-4-ylamino)pyrimidin-4-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 (PubChem CID 160954991) has the molecular formula C82H96N38O8S4 and a molecular weight of 1870.20 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-[2-methyl-6-(piperidin-4-ylamino)pyrimidin-4-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.

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-[2-methyl-6-(piperidin-4-ylamino)pyrimidin-4-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
• PubChem CID: 160954991
• Molecular Formula: C82H96N38O8S4
• Molecular Weight: 1870.20 g/mol
• Exact Mass: 1868.72
• 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-[2-methyl-6-(piperidin-4-ylamino)pyrimidin-4-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
• 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](Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)c1ccccc1.Cc1nc(NC2CCNCC2)cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1
• InChI: InChI=1S/C23H28N10O2S.C21H23N9O2S.C20H21N9O2S.C18H24N10O2S/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;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;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;1-11-22-15(24-13-6-8-21-9-7-13)10-16(23-11)28-17(19)26-18(27-28)25-12-2-4-14(5-3-12)31(20,29)30/h3-11,14,16H,12-13,15H2,1-2H3,(H2,25,34,35)(H3,24,28,29,30);3-11,13H,2,12H2,1H3,(H2,23,31,32)(H,24,25,26)(H3,22,27,28,29);2-13H,1H3,(H2,22,30,31)(H,23,24,25)(H3,21,26,27,28);2-5,10,13,21H,6-9H2,1H3,(H2,20,29,30)(H,22,23,24)(H3,19,25,26,27)/t;;13-;/m..1./s1
• InChIKey: SWGPXYLJNHZYQP-JYYARYETSA-N
• XLogP: 6.51
• TPSA: 673.40 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 42
• Rotatable Bonds: 31
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1870.20
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	42

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-[2-methyl-6-(piperidin-4-ylamino)pyrimidin-4-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?

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-[2-methyl-6-(piperidin-4-ylamino)pyrimidin-4-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 (CID 160954991) 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-[2-methyl-6-(piperidin-4-ylamino)pyrimidin-4-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.

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-[2-methyl-6-(piperidin-4-ylamino)pyrimidin-4-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?

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-[2-methyl-6-(piperidin-4-ylamino)pyrimidin-4-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 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](Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)c1ccccc1.Cc1nc(NC2CCNCC2)cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1.

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-[2-methyl-6-(piperidin-4-ylamino)pyrimidin-4-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?

The InChIKey is SWGPXYLJNHZYQP-JYYARYETSA-N. The full InChI is InChI=1S/C23H28N10O2S.C21H23N9O2S.C20H21N9O2S.C18H24N10O2S/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;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;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;1-11-22-15(24-13-6-8-21-9-7-13)10-16(23-11)28-17(19)26-18(27-28)25-12-2-4-14(5-3-12)31(20,29)30/h3-11,14,16H,12-13,15H2,1-2H3,(H2,25,34,35)(H3,24,28,29,30);3-11,13H,2,12H2,1H3,(H2,23,31,32)(H,24,25,26)(H3,22,27,28,29);2-13H,1H3,(H2,22,30,31)(H,23,24,25)(H3,21,26,27,28);2-5,10,13,21H,6-9H2,1H3,(H2,20,29,30)(H,22,23,24)(H3,19,25,26,27)/t;;13-;/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-[2-methyl-6-(piperidin-4-ylamino)pyrimidin-4-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-(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-[2-methyl-6-(piperidin-4-ylamino)pyrimidin-4-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 has a molecular weight of 1870.20 g/mol, XLogP of 6.51, 31 rotatable bonds, 16 hydrogen bond donors, and 42 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-[2-methyl-6-(piperidin-4-ylamino)pyrimidin-4-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 is sourced from PubChem (CID 160954991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).