4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide;4-[3-(4-aminophenyl)propyl]-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[3-(2-methyl-1,3-benzothiazol-6-yl)propyl]pyrimidine-2,4-diamine

C125H131Cl5N32O5S5 — CID 159944545

About 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide;4-[3-(4-aminophenyl)propyl]-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[3-(2-methyl-1,3-benzothiazol-6-yl)propyl]pyrimidine-2,4-diamine

4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide;4-[3-(4-aminophenyl)propyl]-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[3-(2-methyl-1,3-benzothiazol-6-yl)propyl]pyrimidine-2,4-diamine (PubChem CID 159944545) has the molecular formula C125H131Cl5N32O5S5 and a molecular weight of 2499.24 g/mol. Its IUPAC name is 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide;4-[3-(4-aminophenyl)propyl]-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[3-(2-methyl-1,3-benzothiazol-6-yl)propyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide;4-[3-(4-aminophenyl)propyl]-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[3-(2-methyl-1,3-benzothiazol-6-yl)propyl]pyrimidine-2,4-diamine
• PubChem CID: 159944545
• Molecular Formula: C125H131Cl5N32O5S5
• Molecular Weight: 2499.24 g/mol
• Exact Mass: 2494.80
• IUPAC Name: 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide;4-[3-(4-aminophenyl)propyl]-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[3-(2-methyl-1,3-benzothiazol-6-yl)propyl]pyrimidine-2,4-diamine
• SMILES: Cc1c(Cl)cccc1-c1cc(CCCc2ccc(N)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCCNc2ccc(C(N)=O)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCCNc2ccc(S(N)(=O)=O)cc2)nc(N)n1.Cc1nc2ccc(CCCNc3cc(-c4cccc(Cl)c4C)nc(N)n3)cc2s1.Cc1nc2ccc(NCCCNc3cc(-c4cccc(Cl)c4C)nc(N)n3)cc2s1.Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)cc(-c2csc3ccccc23)n1
• InChI: InChI=1S/C22H23ClN6S.C22H22ClN5S.C21H23ClN6O.C20H23ClN6O2S.C20H21ClN4.C20H19N5O2S2/c1-13-16(5-3-6-17(13)23)19-12-21(29-22(24)28-19)26-10-4-9-25-15-7-8-18-20(11-15)30-14(2)27-18;1-13-16(6-3-7-17(13)23)19-12-21(28-22(24)27-19)25-10-4-5-15-8-9-18-20(11-15)29-14(2)26-18;1-13-16(4-2-5-17(13)22)18-12-19(28-21(24)27-18)26-11-3-10-25-15-8-6-14(7-9-15)20(23)29;1-13-16(4-2-5-17(13)21)18-12-19(27-20(22)26-18)25-11-3-10-24-14-6-8-15(9-7-14)30(23,28)29;1-13-17(6-3-7-18(13)21)19-12-16(24-20(23)25-19)5-2-4-14-8-10-15(22)11-9-14;21-20-24-17(16-12-28-18-4-2-1-3-15(16)18)11-19(25-20)23-10-9-13-5-7-14(8-6-13)29(22,26)27/h3,5-8,11-12,25H,4,9-10H2,1-2H3,(H3,24,26,28,29);3,6-9,11-12H,4-5,10H2,1-2H3,(H3,24,25,27,28);2,4-9,12,25H,3,10-11H2,1H3,(H2,23,29)(H3,24,26,27,28);2,4-9,12,24H,3,10-11H2,1H3,(H2,23,28,29)(H3,22,25,26,27);3,6-12H,2,4-5,22H2,1H3,(H2,23,24,25);1-8,11-12H,9-10H2,(H2,22,26,27)(H3,21,23,24,25)
• InChIKey: OBHYSTSBBOPYRC-UHFFFAOYSA-N
• XLogP: 25.81
• TPSA: 622.25 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 37
• Rotatable Bonds: 40
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2499.24
LogP ≤ 5	25.81
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide;4-[3-(4-aminophenyl)propyl]-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[3-(2-methyl-1,3-benzothiazol-6-yl)propyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide;4-[3-(4-aminophenyl)propyl]-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[3-(2-methyl-1,3-benzothiazol-6-yl)propyl]pyrimidine-2,4-diamine (CID 159944545) is 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide;4-[3-(4-aminophenyl)propyl]-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[3-(2-methyl-1,3-benzothiazol-6-yl)propyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide;4-[3-(4-aminophenyl)propyl]-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[3-(2-methyl-1,3-benzothiazol-6-yl)propyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide;4-[3-(4-aminophenyl)propyl]-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[3-(2-methyl-1,3-benzothiazol-6-yl)propyl]pyrimidine-2,4-diamine is Cc1c(Cl)cccc1-c1cc(CCCc2ccc(N)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCCNc2ccc(C(N)=O)cc2)nc(N)n1.Cc1c(Cl)cccc1-c1cc(NCCCNc2ccc(S(N)(=O)=O)cc2)nc(N)n1.Cc1nc2ccc(CCCNc3cc(-c4cccc(Cl)c4C)nc(N)n3)cc2s1.Cc1nc2ccc(NCCCNc3cc(-c4cccc(Cl)c4C)nc(N)n3)cc2s1.Nc1nc(NCCc2ccc(S(N)(=O)=O)cc2)cc(-c2csc3ccccc23)n1.

What is the InChIKey of 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide;4-[3-(4-aminophenyl)propyl]-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[3-(2-methyl-1,3-benzothiazol-6-yl)propyl]pyrimidine-2,4-diamine?

The InChIKey is OBHYSTSBBOPYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6S.C22H22ClN5S.C21H23ClN6O.C20H23ClN6O2S.C20H21ClN4.C20H19N5O2S2/c1-13-16(5-3-6-17(13)23)19-12-21(29-22(24)28-19)26-10-4-9-25-15-7-8-18-20(11-15)30-14(2)27-18;1-13-16(6-3-7-17(13)23)19-12-21(28-22(24)27-19)25-10-4-5-15-8-9-18-20(11-15)29-14(2)26-18;1-13-16(4-2-5-17(13)22)18-12-19(28-21(24)27-18)26-11-3-10-25-15-8-6-14(7-9-15)20(23)29;1-13-16(4-2-5-17(13)21)18-12-19(27-20(22)26-18)25-11-3-10-24-14-6-8-15(9-7-14)30(23,28)29;1-13-17(6-3-7-18(13)21)19-12-16(24-20(23)25-19)5-2-4-14-8-10-15(22)11-9-14;21-20-24-17(16-12-28-18-4-2-1-3-15(16)18)11-19(25-20)23-10-9-13-5-7-14(8-6-13)29(22,26)27/h3,5-8,11-12,25H,4,9-10H2,1-2H3,(H3,24,26,28,29);3,6-9,11-12H,4-5,10H2,1-2H3,(H3,24,25,27,28);2,4-9,12,25H,3,10-11H2,1H3,(H2,23,29)(H3,24,26,27,28);2,4-9,12,24H,3,10-11H2,1H3,(H2,23,28,29)(H3,22,25,26,27);3,6-12H,2,4-5,22H2,1H3,(H2,23,24,25);1-8,11-12H,9-10H2,(H2,22,26,27)(H3,21,23,24,25).

What are the key properties of 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide;4-[3-(4-aminophenyl)propyl]-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[3-(2-methyl-1,3-benzothiazol-6-yl)propyl]pyrimidine-2,4-diamine?

4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide;4-[3-(4-aminophenyl)propyl]-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[3-(2-methyl-1,3-benzothiazol-6-yl)propyl]pyrimidine-2,4-diamine has a molecular weight of 2499.24 g/mol, XLogP of 25.81, 40 rotatable bonds, 18 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[2-amino-6-(1-benzothiophen-3-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzamide;4-[3-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]propylamino]benzenesulfonamide;4-[3-(4-aminophenyl)propyl]-6-(3-chloro-2-methylphenyl)pyrimidin-2-amine;6-(3-chloro-2-methylphenyl)-4-N-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]propyl]pyrimidine-2,4-diamine;6-(3-chloro-2-methylphenyl)-4-N-[3-(2-methyl-1,3-benzothiazol-6-yl)propyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159944545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).