4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]benzoic acid;ethyl 2-[[4-(4-ethoxycarbonylpiperazin-1-yl)-6-[methyl(2H-tetrazol-5-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

C97H126N32O18S5 — CID 158400836

About 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]benzoic acid;ethyl 2-[[4-(4-ethoxycarbonylpiperazin-1-yl)-6-[methyl(2H-tetrazol-5-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]benzoic acid;ethyl 2-[[4-(4-ethoxycarbonylpiperazin-1-yl)-6-[methyl(2H-tetrazol-5-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 158400836) has the molecular formula C97H126N32O18S5 and a molecular weight of 2188.62 g/mol. Its IUPAC name is 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]benzoic acid;ethyl 2-[[4-(4-ethoxycarbonylpiperazin-1-yl)-6-[methyl(2H-tetrazol-5-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]benzoic acid;ethyl 2-[[4-(4-ethoxycarbonylpiperazin-1-yl)-6-[methyl(2H-tetrazol-5-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 158400836
• Molecular Formula: C97H126N32O18S5
• Molecular Weight: 2188.62 g/mol
• Exact Mass: 2186.85
• IUPAC Name: 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]benzoic acid;ethyl 2-[[4-(4-ethoxycarbonylpiperazin-1-yl)-6-[methyl(2H-tetrazol-5-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(N(C)Cc3nn[nH]n3)cc(N3CCN(C(=O)OCC)CC3)n2)nc1C.CCOC(=O)c1sc(Nc2nc(NCC3CCCO3)cc(N(C)Cc3cccnc3)n2)nc1C.CCOC(=O)c1sc(Nc2nc(NCc3ccc(C(=O)O)cc3)cc(N3CCCC(CO)C3)n2)nc1C.CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)c(C)c(N3CCN(C(=O)OC(C)(C)C)CC3)n2)nc1C
• InChI: InChI=1S/C28H38N8O6S2.C25H30N6O5S.C23H29N7O3S.C21H29N11O4S/c1-7-41-24(37)21-18(3)31-26(43-21)34-25-32-22(30-16-19-8-10-20(11-9-19)44(29,39)40)17(2)23(33-25)35-12-14-36(15-13-35)27(38)42-28(4,5)6;1-3-36-23(35)21-15(2)27-25(37-21)30-24-28-19(26-12-16-6-8-18(9-7-16)22(33)34)11-20(29-24)31-10-4-5-17(13-31)14-32;1-4-32-21(31)20-15(2)26-23(34-20)29-22-27-18(25-13-17-8-6-10-33-17)11-19(28-22)30(3)14-16-7-5-9-24-12-16;1-5-35-18(33)17-13(3)22-20(37-17)25-19-23-15(30(4)12-14-26-28-29-27-14)11-16(24-19)31-7-9-32(10-8-31)21(34)36-6-2/h8-11H,7,12-16H2,1-6H3,(H2,29,39,40)(H2,30,31,32,33,34);6-9,11,17,32H,3-5,10,12-14H2,1-2H3,(H,33,34)(H2,26,27,28,29,30);5,7,9,11-12,17H,4,6,8,10,13-14H2,1-3H3,(H2,25,26,27,28,29);11H,5-10,12H2,1-4H3,(H,22,23,24,25)(H,26,27,28,29)
• InChIKey: GYBUQHMXSIINCT-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 613.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 49
• Rotatable Bonds: 38
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2188.62
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]benzoic acid;ethyl 2-[[4-(4-ethoxycarbonylpiperazin-1-yl)-6-[methyl(2H-tetrazol-5-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The IUPAC name of 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]benzoic acid;ethyl 2-[[4-(4-ethoxycarbonylpiperazin-1-yl)-6-[methyl(2H-tetrazol-5-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 158400836) is 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]benzoic acid;ethyl 2-[[4-(4-ethoxycarbonylpiperazin-1-yl)-6-[methyl(2H-tetrazol-5-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]benzoic acid;ethyl 2-[[4-(4-ethoxycarbonylpiperazin-1-yl)-6-[methyl(2H-tetrazol-5-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]benzoic acid;ethyl 2-[[4-(4-ethoxycarbonylpiperazin-1-yl)-6-[methyl(2H-tetrazol-5-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N(C)Cc3nn[nH]n3)cc(N3CCN(C(=O)OCC)CC3)n2)nc1C.CCOC(=O)c1sc(Nc2nc(NCC3CCCO3)cc(N(C)Cc3cccnc3)n2)nc1C.CCOC(=O)c1sc(Nc2nc(NCc3ccc(C(=O)O)cc3)cc(N3CCCC(CO)C3)n2)nc1C.CCOC(=O)c1sc(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)c(C)c(N3CCN(C(=O)OC(C)(C)C)CC3)n2)nc1C.

What is the InChIKey of 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]benzoic acid;ethyl 2-[[4-(4-ethoxycarbonylpiperazin-1-yl)-6-[methyl(2H-tetrazol-5-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The InChIKey is GYBUQHMXSIINCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O6S2.C25H30N6O5S.C23H29N7O3S.C21H29N11O4S/c1-7-41-24(37)21-18(3)31-26(43-21)34-25-32-22(30-16-19-8-10-20(11-9-19)44(29,39)40)17(2)23(33-25)35-12-14-36(15-13-35)27(38)42-28(4,5)6;1-3-36-23(35)21-15(2)27-25(37-21)30-24-28-19(26-12-16-6-8-18(9-7-16)22(33)34)11-20(29-24)31-10-4-5-17(13-31)14-32;1-4-32-21(31)20-15(2)26-23(34-20)29-22-27-18(25-13-17-8-6-10-33-17)11-19(28-22)30(3)14-16-7-5-9-24-12-16;1-5-35-18(33)17-13(3)22-20(37-17)25-19-23-15(30(4)12-14-26-28-29-27-14)11-16(24-19)31-7-9-32(10-8-31)21(34)36-6-2/h8-11H,7,12-16H2,1-6H3,(H2,29,39,40)(H2,30,31,32,33,34);6-9,11,17,32H,3-5,10,12-14H2,1-2H3,(H,33,34)(H2,26,27,28,29,30);5,7,9,11-12,17H,4,6,8,10,13-14H2,1-3H3,(H2,25,26,27,28,29);11H,5-10,12H2,1-4H3,(H,22,23,24,25)(H,26,27,28,29).

What are the key properties of 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]benzoic acid;ethyl 2-[[4-(4-ethoxycarbonylpiperazin-1-yl)-6-[methyl(2H-tetrazol-5-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]benzoic acid;ethyl 2-[[4-(4-ethoxycarbonylpiperazin-1-yl)-6-[methyl(2H-tetrazol-5-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 2188.62 g/mol, XLogP of 12.84, 38 rotatable bonds, 11 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[(5-ethoxycarbonyl-4-methyl-1,3-thiazol-2-yl)amino]-6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]methyl]benzoic acid;ethyl 2-[[4-(4-ethoxycarbonylpiperazin-1-yl)-6-[methyl(2H-tetrazol-5-ylmethyl)amino]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[5-methyl-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(4-sulfamoylphenyl)methylamino]pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate;ethyl 4-methyl-2-[[4-[methyl(pyridin-3-ylmethyl)amino]-6-(oxolan-2-ylmethylamino)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 158400836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).