7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidine;tert-butyl 4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-(difluoroboranylmethyl)piperazin-4-ium-1-carboxylate;1-[4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid;fluoride

C119H157BBrF6N23O23S8 — CID 160833256

About 7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidine;tert-butyl 4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-(difluoroboranylmethyl)piperazin-4-ium-1-carboxylate;1-[4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid;fluoride

7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidine;tert-butyl 4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-(difluoroboranylmethyl)piperazin-4-ium-1-carboxylate;1-[4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid;fluoride (PubChem CID 160833256) has the molecular formula C119H157BBrF6N23O23S8 and a molecular weight of 2738.94 g/mol. Its IUPAC name is 7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidine;tert-butyl 4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-(difluoroboranylmethyl)piperazin-4-ium-1-carboxylate;1-[4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid;fluoride.

Molecular Properties

• Compound Name: 7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidine;tert-butyl 4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-(difluoroboranylmethyl)piperazin-4-ium-1-carboxylate;1-[4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid;fluoride
• PubChem CID: 160833256
• Molecular Formula: C119H157BBrF6N23O23S8
• Molecular Weight: 2738.94 g/mol
• Exact Mass: 2735.88
• IUPAC Name: 7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidine;tert-butyl 4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-(difluoroboranylmethyl)piperazin-4-ium-1-carboxylate;1-[4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid;fluoride
• SMILES: CC(C)(C)OC(=O)N1CC[NH+](CB(F)F)CC1.COc1ncc(-c2nc(C3CCOCC3)nc3c(Br)c(C)sc23)cc1CS(=O)(=O)C1CC1.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)OC(C)(C)C)CC4)c(C)sc23)cc1CS(=O)(=O)C1CC1.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(C)=O)CC4)c(C)sc23)cc1CS(=O)(=O)C1CC1.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)c(C)sc23)cc1CS(=O)(=O)C1CC1.O=C(O)C(F)(F)F.[F-]
• InChI: InChI=1S/C31H42N6O6S2.C28H36N6O5S2.C26H34N6O4S2.C22H24BrN3O4S2.C10H19BF2N2O2.C2HF3O2.FH/c1-20-24(18-35-8-10-37(11-9-35)30(38)43-31(2,3)4)26-27(44-20)25(33-29(34-26)36-12-14-42-15-13-36)21-16-22(28(41-5)32-17-21)19-45(39,40)23-6-7-23;1-18-23(16-32-6-8-33(9-7-32)19(2)35)25-26(40-18)24(30-28(31-25)34-10-12-39-13-11-34)20-14-21(27(38-3)29-15-20)17-41(36,37)22-4-5-22;1-17-21(15-31-7-5-27-6-8-31)23-24(37-17)22(29-26(30-23)32-9-11-36-12-10-32)18-13-19(25(35-2)28-14-18)16-38(33,34)20-3-4-20;1-12-17(23)19-20(31-12)18(25-21(26-19)13-5-7-30-8-6-13)14-9-15(22(29-2)24-10-14)11-32(27,28)16-3-4-16;1-10(2,3)17-9(16)15-6-4-14(5-7-15)8-11(12)13;3-2(4,5)1(6)7;/h16-17,23H,6-15,18-19H2,1-5H3;14-15,22H,4-13,16-17H2,1-3H3;13-14,20,27H,3-12,15-16H2,1-2H3;9-10,13,16H,3-8,11H2,1-2H3;4-8H2,1-3H3;(H,6,7);1H
• InChIKey: ABVXYGHOAGBWAO-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 517.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 45
• Rotatable Bonds: 32
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2738.94
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidine;tert-butyl 4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-(difluoroboranylmethyl)piperazin-4-ium-1-carboxylate;1-[4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid;fluoride?

The IUPAC name of 7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidine;tert-butyl 4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-(difluoroboranylmethyl)piperazin-4-ium-1-carboxylate;1-[4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid;fluoride (CID 160833256) is 7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidine;tert-butyl 4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-(difluoroboranylmethyl)piperazin-4-ium-1-carboxylate;1-[4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid;fluoride.

What is the SMILES notation for 7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidine;tert-butyl 4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-(difluoroboranylmethyl)piperazin-4-ium-1-carboxylate;1-[4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid;fluoride?

The canonical SMILES for 7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidine;tert-butyl 4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-(difluoroboranylmethyl)piperazin-4-ium-1-carboxylate;1-[4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid;fluoride is CC(C)(C)OC(=O)N1CC[NH+](CB(F)F)CC1.COc1ncc(-c2nc(C3CCOCC3)nc3c(Br)c(C)sc23)cc1CS(=O)(=O)C1CC1.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(=O)OC(C)(C)C)CC4)c(C)sc23)cc1CS(=O)(=O)C1CC1.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(C(C)=O)CC4)c(C)sc23)cc1CS(=O)(=O)C1CC1.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCNCC4)c(C)sc23)cc1CS(=O)(=O)C1CC1.O=C(O)C(F)(F)F.[F-].

What is the InChIKey of 7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidine;tert-butyl 4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-(difluoroboranylmethyl)piperazin-4-ium-1-carboxylate;1-[4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid;fluoride?

The InChIKey is ABVXYGHOAGBWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O6S2.C28H36N6O5S2.C26H34N6O4S2.C22H24BrN3O4S2.C10H19BF2N2O2.C2HF3O2.FH/c1-20-24(18-35-8-10-37(11-9-35)30(38)43-31(2,3)4)26-27(44-20)25(33-29(34-26)36-12-14-42-15-13-36)21-16-22(28(41-5)32-17-21)19-45(39,40)23-6-7-23;1-18-23(16-32-6-8-33(9-7-32)19(2)35)25-26(40-18)24(30-28(31-25)34-10-12-39-13-11-34)20-14-21(27(38-3)29-15-20)17-41(36,37)22-4-5-22;1-17-21(15-31-7-5-27-6-8-31)23-24(37-17)22(29-26(30-23)32-9-11-36-12-10-32)18-13-19(25(35-2)28-14-18)16-38(33,34)20-3-4-20;1-12-17(23)19-20(31-12)18(25-21(26-19)13-5-7-30-8-6-13)14-9-15(22(29-2)24-10-14)11-32(27,28)16-3-4-16;1-10(2,3)17-9(16)15-6-4-14(5-7-15)8-11(12)13;3-2(4,5)1(6)7;/h16-17,23H,6-15,18-19H2,1-5H3;14-15,22H,4-13,16-17H2,1-3H3;13-14,20,27H,3-12,15-16H2,1-2H3;9-10,13,16H,3-8,11H2,1-2H3;4-8H2,1-3H3;(H,6,7);1H.

What are the key properties of 7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidine;tert-butyl 4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-(difluoroboranylmethyl)piperazin-4-ium-1-carboxylate;1-[4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid;fluoride?

7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidine;tert-butyl 4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-(difluoroboranylmethyl)piperazin-4-ium-1-carboxylate;1-[4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid;fluoride has a molecular weight of 2738.94 g/mol, XLogP of 11.60, 32 rotatable bonds, 3 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-(oxan-4-yl)thieno[3,2-d]pyrimidine;tert-butyl 4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazine-1-carboxylate;tert-butyl 4-(difluoroboranylmethyl)piperazin-4-ium-1-carboxylate;1-[4-[[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-[5-(cyclopropylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine;2,2,2-trifluoroacetic acid;fluoride is sourced from PubChem (CID 160833256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).