4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(4-pyrrolidin-3-ylphenyl)-1,2,4-triazole-3,5-diamine

C72H88N30O3S — CID 158683845

About 4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(4-pyrrolidin-3-ylphenyl)-1,2,4-triazole-3,5-diamine

4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(4-pyrrolidin-3-ylphenyl)-1,2,4-triazole-3,5-diamine (PubChem CID 158683845) has the molecular formula C72H88N30O3S and a molecular weight of 1453.77 g/mol. Its IUPAC name is 4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(4-pyrrolidin-3-ylphenyl)-1,2,4-triazole-3,5-diamine.

Molecular Properties

• Compound Name: 4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(4-pyrrolidin-3-ylphenyl)-1,2,4-triazole-3,5-diamine
• PubChem CID: 158683845
• Molecular Formula: C72H88N30O3S
• Molecular Weight: 1453.77 g/mol
• Exact Mass: 1452.74
• IUPAC Name: 4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(4-pyrrolidin-3-ylphenyl)-1,2,4-triazole-3,5-diamine
• SMILES: CCc1nc(NC2CCNC2)cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1.CN1CCC(c2ccc(Nc3nc(N)n(-c4ccco4)n3)cc2)CC1.CN1CCC(c2cccc(Nc3nc(N)n(-c4ccccn4)n3)c2)CC1.Nc1nc(Nc2ccc(C3CCNC3)cc2)nn1-c1ccccn1
• InChI: InChI=1S/C19H23N7.C18H24N10O2S.C18H22N6O.C17H19N7/c1-25-11-8-14(9-12-25)15-5-4-6-16(13-15)22-19-23-18(20)26(24-19)17-7-2-3-10-21-17;1-2-14-24-15(22-12-7-8-21-10-12)9-16(25-14)28-17(19)26-18(27-28)23-11-3-5-13(6-4-11)31(20,29)30;1-23-10-8-14(9-11-23)13-4-6-15(7-5-13)20-18-21-17(19)24(22-18)16-3-2-12-25-16;18-16-22-17(23-24(16)15-3-1-2-9-20-15)21-14-6-4-12(5-7-14)13-8-10-19-11-13/h2-7,10,13-14H,8-9,11-12H2,1H3,(H3,20,22,23,24);3-6,9,12,21H,2,7-8,10H2,1H3,(H2,20,29,30)(H,22,24,25)(H3,19,23,26,27);2-7,12,14H,8-11H2,1H3,(H3,19,20,21,22);1-7,9,13,19H,8,10-11H2,(H3,18,21,22,23)
• InChIKey: IFMBXZOMYQECMM-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 442.47 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 19
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1453.77
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(4-pyrrolidin-3-ylphenyl)-1,2,4-triazole-3,5-diamine?

The IUPAC name of 4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(4-pyrrolidin-3-ylphenyl)-1,2,4-triazole-3,5-diamine (CID 158683845) is 4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(4-pyrrolidin-3-ylphenyl)-1,2,4-triazole-3,5-diamine.

What is the SMILES notation for 4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(4-pyrrolidin-3-ylphenyl)-1,2,4-triazole-3,5-diamine?

The canonical SMILES for 4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(4-pyrrolidin-3-ylphenyl)-1,2,4-triazole-3,5-diamine is CCc1nc(NC2CCNC2)cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1.CN1CCC(c2ccc(Nc3nc(N)n(-c4ccco4)n3)cc2)CC1.CN1CCC(c2cccc(Nc3nc(N)n(-c4ccccn4)n3)c2)CC1.Nc1nc(Nc2ccc(C3CCNC3)cc2)nn1-c1ccccn1.

What is the InChIKey of 4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(4-pyrrolidin-3-ylphenyl)-1,2,4-triazole-3,5-diamine?

The InChIKey is IFMBXZOMYQECMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7.C18H24N10O2S.C18H22N6O.C17H19N7/c1-25-11-8-14(9-12-25)15-5-4-6-16(13-15)22-19-23-18(20)26(24-19)17-7-2-3-10-21-17;1-2-14-24-15(22-12-7-8-21-10-12)9-16(25-14)28-17(19)26-18(27-28)23-11-3-5-13(6-4-11)31(20,29)30;1-23-10-8-14(9-11-23)13-4-6-15(7-5-13)20-18-21-17(19)24(22-18)16-3-2-12-25-16;18-16-22-17(23-24(16)15-3-1-2-9-20-15)21-14-6-4-12(5-7-14)13-8-10-19-11-13/h2-7,10,13-14H,8-9,11-12H2,1H3,(H3,20,22,23,24);3-6,9,12,21H,2,7-8,10H2,1H3,(H2,20,29,30)(H,22,24,25)(H3,19,23,26,27);2-7,12,14H,8-11H2,1H3,(H3,19,20,21,22);1-7,9,13,19H,8,10-11H2,(H3,18,21,22,23).

What are the key properties of 4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(4-pyrrolidin-3-ylphenyl)-1,2,4-triazole-3,5-diamine?

4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(4-pyrrolidin-3-ylphenyl)-1,2,4-triazole-3,5-diamine has a molecular weight of 1453.77 g/mol, XLogP of 8.22, 19 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-1-[2-ethyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-(furan-2-yl)-3-N-[4-(1-methylpiperidin-4-yl)phenyl]-1,2,4-triazole-3,5-diamine;3-N-[3-(1-methylpiperidin-4-yl)phenyl]-1-pyridin-2-yl-1,2,4-triazole-3,5-diamine;1-pyridin-2-yl-3-N-(4-pyrrolidin-3-ylphenyl)-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 158683845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).