5-methyl-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-N-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]thieno[2,3-d]pyrimidin-4-amine;1-[3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone

C116H160N28O7S4 — CID 161481458

About 5-methyl-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-N-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]thieno[2,3-d]pyrimidin-4-amine;1-[3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone

5-methyl-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-N-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]thieno[2,3-d]pyrimidin-4-amine;1-[3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone (PubChem CID 161481458) has the molecular formula C116H160N28O7S4 and a molecular weight of 2187.01 g/mol. Its IUPAC name is 5-methyl-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-N-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]thieno[2,3-d]pyrimidin-4-amine;1-[3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone.

Molecular Properties

• Compound Name: 5-methyl-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-N-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]thieno[2,3-d]pyrimidin-4-amine;1-[3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone
• PubChem CID: 161481458
• Molecular Formula: C116H160N28O7S4
• Molecular Weight: 2187.01 g/mol
• Exact Mass: 2185.19
• IUPAC Name: 5-methyl-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-N-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]thieno[2,3-d]pyrimidin-4-amine;1-[3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone
• SMILES: CC(=O)N1C2CC1CN(C1CCC(Nc3nc(Cc4cnn(C5CCOCC5)c4)nc4scc(C)c34)CC1)C2.COC(=O)N1C2CC1CN(C1CCC(Nc3nc(Cc4cnn(C5CCOCC5)c4)nc4scc(C)c34)CC1)C2.Cc1csc2nc(Cc3cnn(C4CCOCC4)c3)nc(NC3CCC(N4CC5CC4CN5C(C)C)CC3)c12.Cc1csc2nc(Cc3cnn(C4CCOCC4)c3)nc(NC3CCC(N4CC5CC4CN5C)CC3)c12
• InChI: InChI=1S/C30H43N7OS.C29H39N7O3S.C29H39N7O2S.C28H39N7OS/c1-19(2)35-16-26-13-25(35)17-36(26)23-6-4-22(5-7-23)32-29-28-20(3)18-39-30(28)34-27(33-29)12-21-14-31-37(15-21)24-8-10-38-11-9-24;1-18-17-40-28-26(18)27(32-25(33-28)11-19-13-30-35(14-19)22-7-9-39-10-8-22)31-20-3-5-21(6-4-20)34-15-23-12-24(16-34)36(23)29(37)38-2;1-18-17-39-29-27(18)28(32-26(33-29)11-20-13-30-35(14-20)23-7-9-38-10-8-23)31-21-3-5-22(6-4-21)34-15-24-12-25(16-34)36(24)19(2)37;1-18-17-37-28-26(18)27(30-20-3-5-21(6-4-20)34-16-23-12-24(34)15-33(23)2)31-25(32-28)11-19-13-29-35(14-19)22-7-9-36-10-8-22/h14-15,18-19,22-26H,4-13,16-17H2,1-3H3,(H,32,33,34);13-14,17,20-24H,3-12,15-16H2,1-2H3,(H,31,32,33);13-14,17,21-25H,3-12,15-16H2,1-2H3,(H,31,32,33);13-14,17,20-24H,3-12,15-16H2,1-2H3,(H,30,31,32)
• InChIKey: WEKIMNCJMATMOW-UHFFFAOYSA-N
• XLogP: 17.83
• TPSA: 328.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 25
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2187.01
LogP ≤ 5	17.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-N-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]thieno[2,3-d]pyrimidin-4-amine;1-[3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone?

The IUPAC name of 5-methyl-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-N-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]thieno[2,3-d]pyrimidin-4-amine;1-[3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone (CID 161481458) is 5-methyl-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-N-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]thieno[2,3-d]pyrimidin-4-amine;1-[3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone.

What is the SMILES notation for 5-methyl-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-N-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]thieno[2,3-d]pyrimidin-4-amine;1-[3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone?

The canonical SMILES for 5-methyl-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-N-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]thieno[2,3-d]pyrimidin-4-amine;1-[3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone is CC(=O)N1C2CC1CN(C1CCC(Nc3nc(Cc4cnn(C5CCOCC5)c4)nc4scc(C)c34)CC1)C2.COC(=O)N1C2CC1CN(C1CCC(Nc3nc(Cc4cnn(C5CCOCC5)c4)nc4scc(C)c34)CC1)C2.Cc1csc2nc(Cc3cnn(C4CCOCC4)c3)nc(NC3CCC(N4CC5CC4CN5C(C)C)CC3)c12.Cc1csc2nc(Cc3cnn(C4CCOCC4)c3)nc(NC3CCC(N4CC5CC4CN5C)CC3)c12.

What is the InChIKey of 5-methyl-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-N-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]thieno[2,3-d]pyrimidin-4-amine;1-[3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone?

The InChIKey is WEKIMNCJMATMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N7OS.C29H39N7O3S.C29H39N7O2S.C28H39N7OS/c1-19(2)35-16-26-13-25(35)17-36(26)23-6-4-22(5-7-23)32-29-28-20(3)18-39-30(28)34-27(33-29)12-21-14-31-37(15-21)24-8-10-38-11-9-24;1-18-17-40-28-26(18)27(32-25(33-28)11-19-13-30-35(14-19)22-7-9-39-10-8-22)31-20-3-5-21(6-4-20)34-15-23-12-24(16-34)36(23)29(37)38-2;1-18-17-39-29-27(18)28(32-26(33-29)11-20-13-30-35(14-20)23-7-9-38-10-8-23)31-21-3-5-22(6-4-21)34-15-24-12-25(16-34)36(24)19(2)37;1-18-17-37-28-26(18)27(30-20-3-5-21(6-4-20)34-16-23-12-24(34)15-33(23)2)31-25(32-28)11-19-13-29-35(14-19)22-7-9-36-10-8-22/h14-15,18-19,22-26H,4-13,16-17H2,1-3H3,(H,32,33,34);13-14,17,20-24H,3-12,15-16H2,1-2H3,(H,31,32,33);13-14,17,21-25H,3-12,15-16H2,1-2H3,(H,31,32,33);13-14,17,20-24H,3-12,15-16H2,1-2H3,(H,30,31,32).

What are the key properties of 5-methyl-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-N-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]thieno[2,3-d]pyrimidin-4-amine;1-[3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone?

5-methyl-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-N-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]thieno[2,3-d]pyrimidin-4-amine;1-[3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone has a molecular weight of 2187.01 g/mol, XLogP of 17.83, 25 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[4-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-amine;methyl 3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate;5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]-N-[4-(5-propan-2-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)cyclohexyl]thieno[2,3-d]pyrimidin-4-amine;1-[3-[4-[[5-methyl-2-[[1-(oxan-4-yl)pyrazol-4-yl]methyl]thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone is sourced from PubChem (CID 161481458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).