4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]-N-methylmethanesulfonamide;4-[[5-amino-1-[6-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-methylpropylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

C68H78FN35O8S5 — CID 162102843

About 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]-N-methylmethanesulfonamide;4-[[5-amino-1-[6-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-methylpropylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]-N-methylmethanesulfonamide;4-[[5-amino-1-[6-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-methylpropylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 162102843) has the molecular formula C68H78FN35O8S5 and a molecular weight of 1692.94 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]-N-methylmethanesulfonamide;4-[[5-amino-1-[6-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-methylpropylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]-N-methylmethanesulfonamide;4-[[5-amino-1-[6-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-methylpropylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• PubChem CID: 162102843
• Molecular Formula: C68H78FN35O8S5
• Molecular Weight: 1692.94 g/mol
• Exact Mass: 1691.54
• IUPAC Name: 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]-N-methylmethanesulfonamide;4-[[5-amino-1-[6-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-methylpropylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
• SMILES: CC(C)CNc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.CC(Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)c1ccc(F)cc1.CNS(=O)(=O)Cc1ccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)cc1.Cc1nc(NCCN)cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1
• InChI: InChI=1S/C20H20FN9O2S.C17H17N7O2S2.C16H21N9O2S.C15H20N10O2S/c1-12(13-2-4-14(21)5-3-13)26-17-10-18(25-11-24-17)30-19(22)28-20(29-30)27-15-6-8-16(9-7-15)33(23,31)32;1-19-28(25,26)10-11-6-8-12(9-7-11)20-16-22-15(18)24(23-16)17-21-13-4-2-3-5-14(13)27-17;1-10(2)8-19-13-7-14(21-9-20-13)25-15(17)23-16(24-25)22-11-3-5-12(6-4-11)28(18,26)27;1-9-20-12(19-7-6-16)8-13(21-9)25-14(17)23-15(24-25)22-10-2-4-11(5-3-10)28(18,26)27/h2-12H,1H3,(H2,23,31,32)(H,24,25,26)(H3,22,27,28,29);2-9,19H,10H2,1H3,(H3,18,20,22,23);3-7,9-10H,8H2,1-2H3,(H2,18,26,27)(H,19,20,21)(H3,17,22,23,24);2-5,8H,6-7,16H2,1H3,(H2,18,26,27)(H,19,20,21)(H3,17,22,23,24)
• InChIKey: ZFCQEGHSZCZFNH-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 654.03 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 40
• Rotatable Bonds: 27
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1692.94
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]-N-methylmethanesulfonamide;4-[[5-amino-1-[6-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-methylpropylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The IUPAC name of 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]-N-methylmethanesulfonamide;4-[[5-amino-1-[6-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-methylpropylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 162102843) is 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]-N-methylmethanesulfonamide;4-[[5-amino-1-[6-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-methylpropylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

What is the SMILES notation for 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]-N-methylmethanesulfonamide;4-[[5-amino-1-[6-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-methylpropylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The canonical SMILES for 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]-N-methylmethanesulfonamide;4-[[5-amino-1-[6-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-methylpropylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is CC(C)CNc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.CC(Nc1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1)c1ccc(F)cc1.CNS(=O)(=O)Cc1ccc(Nc2nc(N)n(-c3nc4ccccc4s3)n2)cc1.Cc1nc(NCCN)cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)n1.

What is the InChIKey of 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]-N-methylmethanesulfonamide;4-[[5-amino-1-[6-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-methylpropylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

The InChIKey is ZFCQEGHSZCZFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN9O2S.C17H17N7O2S2.C16H21N9O2S.C15H20N10O2S/c1-12(13-2-4-14(21)5-3-13)26-17-10-18(25-11-24-17)30-19(22)28-20(29-30)27-15-6-8-16(9-7-15)33(23,31)32;1-19-28(25,26)10-11-6-8-12(9-7-11)20-16-22-15(18)24(23-16)17-21-13-4-2-3-5-14(13)27-17;1-10(2)8-19-13-7-14(21-9-20-13)25-15(17)23-16(24-25)22-11-3-5-12(6-4-11)28(18,26)27;1-9-20-12(19-7-6-16)8-13(21-9)25-14(17)23-15(24-25)22-10-2-4-11(5-3-10)28(18,26)27/h2-12H,1H3,(H2,23,31,32)(H,24,25,26)(H3,22,27,28,29);2-9,19H,10H2,1H3,(H3,18,20,22,23);3-7,9-10H,8H2,1-2H3,(H2,18,26,27)(H,19,20,21)(H3,17,22,23,24);2-5,8H,6-7,16H2,1H3,(H2,18,26,27)(H,19,20,21)(H3,17,22,23,24).

What are the key properties of 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]-N-methylmethanesulfonamide;4-[[5-amino-1-[6-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-methylpropylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?

4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]-N-methylmethanesulfonamide;4-[[5-amino-1-[6-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-methylpropylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 1692.94 g/mol, XLogP of 5.40, 27 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-1-[6-(2-aminoethylamino)-2-methylpyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;1-[4-[[5-amino-1-(1,3-benzothiazol-2-yl)-1,2,4-triazol-3-yl]amino]phenyl]-N-methylmethanesulfonamide;4-[[5-amino-1-[6-[1-(4-fluorophenyl)ethylamino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-(2-methylpropylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 162102843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).