2-[1-[[4-[6-chloro-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[1-[[4-[5-(1,1-difluoroethylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropan-1-ol;[1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]methanol

C113H156ClF2N21O16S8 — CID 160592252

About 2-[1-[[4-[6-chloro-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[1-[[4-[5-(1,1-difluoroethylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropan-1-ol;[1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]methanol

2-[1-[[4-[6-chloro-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[1-[[4-[5-(1,1-difluoroethylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropan-1-ol;[1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]methanol (PubChem CID 160592252) has the molecular formula C113H156ClF2N21O16S8 and a molecular weight of 2394.61 g/mol. Its IUPAC name is 2-[1-[[4-[6-chloro-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[1-[[4-[5-(1,1-difluoroethylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropan-1-ol;[1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]methanol.

Molecular Properties

• Compound Name: 2-[1-[[4-[6-chloro-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[1-[[4-[5-(1,1-difluoroethylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropan-1-ol;[1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]methanol
• PubChem CID: 160592252
• Molecular Formula: C113H156ClF2N21O16S8
• Molecular Weight: 2394.61 g/mol
• Exact Mass: 2391.95
• IUPAC Name: 2-[1-[[4-[6-chloro-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[1-[[4-[5-(1,1-difluoroethylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropan-1-ol;[1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]methanol
• SMILES: COc1ncc(-c2nc(N3CCCCC3)nc3c(CN4CCC(CO)CC4)c(C)sc23)cc1CS(C)(=O)=O.COc1ncc(-c2nc(N3CCCCC3)nc3c(CN4CCN(C(C)(C)CO)CC4)c(C)sc23)cc1CS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)c(C)sc23)cc1CS(=O)(=O)C(C)(F)F.Cc1sc2c(-c3cnc(Cl)c(CS(C)(=O)=O)c3)nc(N3CCCCC3)nc2c1CN1CCC(C(C)(C)O)CC1
• InChI: InChI=1S/C29H39F2N5O5S2.C29H42N6O4S2.C28H38ClN5O3S2.C27H37N5O4S2/c1-18-22(16-35-8-6-21(7-9-35)28(2,3)37)24-25(42-18)23(33-27(34-24)36-10-12-41-13-11-36)19-14-20(26(40-5)32-15-19)17-43(38,39)29(4,30)31;1-20-23(17-33-11-13-35(14-12-33)29(2,3)19-36)25-26(40-20)24(31-28(32-25)34-9-7-6-8-10-34)21-15-22(18-41(5,37)38)27(39-4)30-16-21;1-18-22(16-33-12-8-21(9-13-33)28(2,3)35)24-25(38-18)23(31-27(32-24)34-10-6-5-7-11-34)19-14-20(17-39(4,36)37)26(29)30-15-19;1-18-22(15-31-11-7-19(16-33)8-12-31)24-25(37-18)23(29-27(30-24)32-9-5-4-6-10-32)20-13-21(17-38(3,34)35)26(36-2)28-14-20/h14-15,21,37H,6-13,16-17H2,1-5H3;15-16,36H,6-14,17-19H2,1-5H3;14-15,21,35H,5-13,16-17H2,1-4H3;13-14,19,33H,4-12,15-17H2,1-3H3
• InChIKey: RDELUOVRQRCJEB-UHFFFAOYSA-N
• XLogP: 16.95
• TPSA: 438.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 41
• Rotatable Bonds: 33
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2394.61
LogP ≤ 5	16.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[6-chloro-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[1-[[4-[5-(1,1-difluoroethylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropan-1-ol;[1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]methanol?

The IUPAC name of 2-[1-[[4-[6-chloro-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[1-[[4-[5-(1,1-difluoroethylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropan-1-ol;[1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]methanol (CID 160592252) is 2-[1-[[4-[6-chloro-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[1-[[4-[5-(1,1-difluoroethylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropan-1-ol;[1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]methanol.

What is the SMILES notation for 2-[1-[[4-[6-chloro-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[1-[[4-[5-(1,1-difluoroethylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropan-1-ol;[1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]methanol?

The canonical SMILES for 2-[1-[[4-[6-chloro-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[1-[[4-[5-(1,1-difluoroethylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropan-1-ol;[1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]methanol is COc1ncc(-c2nc(N3CCCCC3)nc3c(CN4CCC(CO)CC4)c(C)sc23)cc1CS(C)(=O)=O.COc1ncc(-c2nc(N3CCCCC3)nc3c(CN4CCN(C(C)(C)CO)CC4)c(C)sc23)cc1CS(C)(=O)=O.COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)c(C)sc23)cc1CS(=O)(=O)C(C)(F)F.Cc1sc2c(-c3cnc(Cl)c(CS(C)(=O)=O)c3)nc(N3CCCCC3)nc2c1CN1CCC(C(C)(C)O)CC1.

What is the InChIKey of 2-[1-[[4-[6-chloro-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[1-[[4-[5-(1,1-difluoroethylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropan-1-ol;[1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]methanol?

The InChIKey is RDELUOVRQRCJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F2N5O5S2.C29H42N6O4S2.C28H38ClN5O3S2.C27H37N5O4S2/c1-18-22(16-35-8-6-21(7-9-35)28(2,3)37)24-25(42-18)23(33-27(34-24)36-10-12-41-13-11-36)19-14-20(26(40-5)32-15-19)17-43(38,39)29(4,30)31;1-20-23(17-33-11-13-35(14-12-33)29(2,3)19-36)25-26(40-20)24(31-28(32-25)34-9-7-6-8-10-34)21-15-22(18-41(5,37)38)27(39-4)30-16-21;1-18-22(16-33-12-8-21(9-13-33)28(2,3)35)24-25(38-18)23(31-27(32-24)34-10-6-5-7-11-34)19-14-20(17-39(4,36)37)26(29)30-15-19;1-18-22(15-31-11-7-19(16-33)8-12-31)24-25(37-18)23(29-27(30-24)32-9-5-4-6-10-32)20-13-21(17-38(3,34)35)26(36-2)28-14-20/h14-15,21,37H,6-13,16-17H2,1-5H3;15-16,36H,6-14,17-19H2,1-5H3;14-15,21,35H,5-13,16-17H2,1-4H3;13-14,19,33H,4-12,15-17H2,1-3H3.

What are the key properties of 2-[1-[[4-[6-chloro-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[1-[[4-[5-(1,1-difluoroethylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropan-1-ol;[1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]methanol?

2-[1-[[4-[6-chloro-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[1-[[4-[5-(1,1-difluoroethylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropan-1-ol;[1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]methanol has a molecular weight of 2394.61 g/mol, XLogP of 16.95, 33 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[4-[6-chloro-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[1-[[4-[5-(1,1-difluoroethylsulfonylmethyl)-6-methoxy-3-pyridinyl]-6-methyl-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-[4-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-methylpropan-1-ol;[1-[[4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 160592252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).