tert-butyl 4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-piperidin-1-ylthieno[3,2-d]pyrimidine;N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide;ethyl 4-bromobutanoate;ethyl 4-[4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;hydroxylamine;methanol

C125H183BrCl3N35O22S10 — CID 158109388

About tert-butyl 4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-piperidin-1-ylthieno[3,2-d]pyrimidine;N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide;ethyl 4-bromobutanoate;ethyl 4-[4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;hydroxylamine;methanol

tert-butyl 4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-piperidin-1-ylthieno[3,2-d]pyrimidine;N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide;ethyl 4-bromobutanoate;ethyl 4-[4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;hydroxylamine;methanol (PubChem CID 158109388) has the molecular formula C125H183BrCl3N35O22S10 and a molecular weight of 3034.99 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-piperidin-1-ylthieno[3,2-d]pyrimidine;N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide;ethyl 4-bromobutanoate;ethyl 4-[4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;hydroxylamine;methanol.

Molecular Properties

• Compound Name: tert-butyl 4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-piperidin-1-ylthieno[3,2-d]pyrimidine;N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide;ethyl 4-bromobutanoate;ethyl 4-[4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;hydroxylamine;methanol
• PubChem CID: 158109388
• Molecular Formula: C125H183BrCl3N35O22S10
• Molecular Weight: 3034.99 g/mol
• Exact Mass: 3029.97
• IUPAC Name: tert-butyl 4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-piperidin-1-ylthieno[3,2-d]pyrimidine;N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide;ethyl 4-bromobutanoate;ethyl 4-[4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;hydroxylamine;methanol
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3cc(CN4CCN(S(C)(=O)=O)CC4)sc23)CC1.CCOC(=O)CCCBr.CCOC(=O)CCCN1CCN(c2nc(-c3cccc4[nH]ncc34)nc3cc(CN4CCN(S(C)(=O)=O)CC4)sc23)CC1.CCOC(=O)CCCN1CCN(c2nc(Cl)nc3cc(CN4CCN(S(C)(=O)=O)CC4)sc23)CC1.CCONC(=O)CCCN1CCN(c2nc(-c3cccc4[nH]ncc34)nc3cc(CN4CCN(S(C)(=O)=O)CC4)sc23)CC1.CO.CS(=O)(=O)N1CCN(Cc2cc3nc(Cl)nc(N4CCCCC4)c3s2)CC1.NO
• InChI: InChI=1S/C29H39N9O4S2.C29H38N8O4S2.C22H33ClN6O4S2.C21H31ClN6O4S2.C17H24ClN5O2S2.C6H11BrO2.CH4O.H3NO/c1-3-42-34-26(39)8-5-9-35-10-14-37(15-11-35)29-27-25(31-28(32-29)22-6-4-7-24-23(22)19-30-33-24)18-21(43-27)20-36-12-16-38(17-13-36)44(2,40)41;1-3-41-26(38)8-5-9-34-10-14-36(15-11-34)29-27-25(31-28(32-29)22-6-4-7-24-23(22)19-30-33-24)18-21(42-27)20-35-12-16-37(17-13-35)43(2,39)40;1-3-33-19(30)5-4-6-26-7-11-28(12-8-26)21-20-18(24-22(23)25-21)15-17(34-20)16-27-9-13-29(14-10-27)35(2,31)32;1-21(2,3)32-20(29)27-9-7-26(8-10-27)18-17-16(23-19(22)24-18)13-15(33-17)14-25-5-11-28(12-6-25)34(4,30)31;1-27(24,25)23-9-7-21(8-10-23)12-13-11-14-15(26-13)16(20-17(18)19-14)22-5-3-2-4-6-22;1-2-9-6(8)4-3-5-7;2*1-2/h4,6-7,18-19H,3,5,8-17,20H2,1-2H3,(H,30,33)(H,34,39);4,6-7,18-19H,3,5,8-17,20H2,1-2H3,(H,30,33);15H,3-14,16H2,1-2H3;13H,5-12,14H2,1-4H3;11H,2-10,12H2,1H3;2-5H2,1H3;2H,1H3;2H,1H2
• InChIKey: FQFVNMGDOUQOIX-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 628.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 53
• Rotatable Bonds: 42
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3034.99
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-piperidin-1-ylthieno[3,2-d]pyrimidine;N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide;ethyl 4-bromobutanoate;ethyl 4-[4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;hydroxylamine;methanol?

The IUPAC name of tert-butyl 4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-piperidin-1-ylthieno[3,2-d]pyrimidine;N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide;ethyl 4-bromobutanoate;ethyl 4-[4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;hydroxylamine;methanol (CID 158109388) is tert-butyl 4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-piperidin-1-ylthieno[3,2-d]pyrimidine;N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide;ethyl 4-bromobutanoate;ethyl 4-[4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;hydroxylamine;methanol.

What is the SMILES notation for tert-butyl 4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-piperidin-1-ylthieno[3,2-d]pyrimidine;N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide;ethyl 4-bromobutanoate;ethyl 4-[4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;hydroxylamine;methanol?

The canonical SMILES for tert-butyl 4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-piperidin-1-ylthieno[3,2-d]pyrimidine;N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide;ethyl 4-bromobutanoate;ethyl 4-[4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;hydroxylamine;methanol is CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3cc(CN4CCN(S(C)(=O)=O)CC4)sc23)CC1.CCOC(=O)CCCBr.CCOC(=O)CCCN1CCN(c2nc(-c3cccc4[nH]ncc34)nc3cc(CN4CCN(S(C)(=O)=O)CC4)sc23)CC1.CCOC(=O)CCCN1CCN(c2nc(Cl)nc3cc(CN4CCN(S(C)(=O)=O)CC4)sc23)CC1.CCONC(=O)CCCN1CCN(c2nc(-c3cccc4[nH]ncc34)nc3cc(CN4CCN(S(C)(=O)=O)CC4)sc23)CC1.CO.CS(=O)(=O)N1CCN(Cc2cc3nc(Cl)nc(N4CCCCC4)c3s2)CC1.NO.

What is the InChIKey of tert-butyl 4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-piperidin-1-ylthieno[3,2-d]pyrimidine;N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide;ethyl 4-bromobutanoate;ethyl 4-[4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;hydroxylamine;methanol?

The InChIKey is FQFVNMGDOUQOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N9O4S2.C29H38N8O4S2.C22H33ClN6O4S2.C21H31ClN6O4S2.C17H24ClN5O2S2.C6H11BrO2.CH4O.H3NO/c1-3-42-34-26(39)8-5-9-35-10-14-37(15-11-35)29-27-25(31-28(32-29)22-6-4-7-24-23(22)19-30-33-24)18-21(43-27)20-36-12-16-38(17-13-36)44(2,40)41;1-3-41-26(38)8-5-9-34-10-14-36(15-11-34)29-27-25(31-28(32-29)22-6-4-7-24-23(22)19-30-33-24)18-21(42-27)20-35-12-16-37(17-13-35)43(2,39)40;1-3-33-19(30)5-4-6-26-7-11-28(12-8-26)21-20-18(24-22(23)25-21)15-17(34-20)16-27-9-13-29(14-10-27)35(2,31)32;1-21(2,3)32-20(29)27-9-7-26(8-10-27)18-17-16(23-19(22)24-18)13-15(33-17)14-25-5-11-28(12-6-25)34(4,30)31;1-27(24,25)23-9-7-21(8-10-23)12-13-11-14-15(26-13)16(20-17(18)19-14)22-5-3-2-4-6-22;1-2-9-6(8)4-3-5-7;2*1-2/h4,6-7,18-19H,3,5,8-17,20H2,1-2H3,(H,30,33)(H,34,39);4,6-7,18-19H,3,5,8-17,20H2,1-2H3,(H,30,33);15H,3-14,16H2,1-2H3;13H,5-12,14H2,1-4H3;11H,2-10,12H2,1H3;2-5H2,1H3;2H,1H3;2H,1H2.

What are the key properties of tert-butyl 4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-piperidin-1-ylthieno[3,2-d]pyrimidine;N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide;ethyl 4-bromobutanoate;ethyl 4-[4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;hydroxylamine;methanol?

tert-butyl 4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-piperidin-1-ylthieno[3,2-d]pyrimidine;N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide;ethyl 4-bromobutanoate;ethyl 4-[4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;hydroxylamine;methanol has a molecular weight of 3034.99 g/mol, XLogP of 12.50, 42 rotatable bonds, 6 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carboxylate;2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-piperidin-1-ylthieno[3,2-d]pyrimidine;N-ethoxy-4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanamide;ethyl 4-bromobutanoate;ethyl 4-[4-[2-chloro-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;ethyl 4-[4-[2-(1H-indazol-4-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]piperazin-1-yl]butanoate;hydroxylamine;methanol is sourced from PubChem (CID 158109388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).