2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile;4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine

C70H66N18O6S5 — CID 158280903

About 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile;4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine

2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile;4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 158280903) has the molecular formula C70H66N18O6S5 and a molecular weight of 1415.75 g/mol. Its IUPAC name is 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile;4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile;4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine
• PubChem CID: 158280903
• Molecular Formula: C70H66N18O6S5
• Molecular Weight: 1415.75 g/mol
• Exact Mass: 1414.40
• IUPAC Name: 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile;4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine
• SMILES: CC(C)(C)CS(=O)(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)nc3ccsc23)cc1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C#N)cc4)nc4ccsc34)cn2)C1.N#CCC1(n2cc(-c3nc(Nc4ccccc4)nc4ccsc34)cn2)COC1
• InChI: InChI=1S/C27H30N4O3S2.C23H20N8O2S2.C20H16N6OS/c1-27(2,3)18-36(32,33)22-10-4-19(5-11-22)24-25-23(12-17-35-25)29-26(30-24)28-20-6-8-21(9-7-20)31-13-15-34-16-14-31;1-2-35(32,33)30-14-23(15-30,8-9-24)31-13-17(12-26-31)20-21-19(7-10-34-21)28-22(29-20)27-18-5-3-16(11-25)4-6-18;21-8-7-20(12-27-13-20)26-11-14(10-22-26)17-18-16(6-9-28-18)24-19(25-17)23-15-4-2-1-3-5-15/h4-12,17H,13-16,18H2,1-3H3,(H,28,29,30);3-7,10,12-13H,2,8,14-15H2,1H3,(H,27,28,29);1-6,9-11H,7,12-13H2,(H,23,24,25)
• InChIKey: GKERTHUNECHAAO-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 313.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1415.75
LogP ≤ 5	13.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile;4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine?

The IUPAC name of 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile;4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine (CID 158280903) is 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile;4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine.

What is the SMILES notation for 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile;4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine?

The canonical SMILES for 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile;4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine is CC(C)(C)CS(=O)(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)nc3ccsc23)cc1.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C#N)cc4)nc4ccsc34)cn2)C1.N#CCC1(n2cc(-c3nc(Nc4ccccc4)nc4ccsc34)cn2)COC1.

What is the InChIKey of 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile;4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine?

The InChIKey is GKERTHUNECHAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S2.C23H20N8O2S2.C20H16N6OS/c1-27(2,3)18-36(32,33)22-10-4-19(5-11-22)24-25-23(12-17-35-25)29-26(30-24)28-20-6-8-21(9-7-20)31-13-15-34-16-14-31;1-2-35(32,33)30-14-23(15-30,8-9-24)31-13-17(12-26-31)20-21-19(7-10-34-21)28-22(29-20)27-18-5-3-16(11-25)4-6-18;21-8-7-20(12-27-13-20)26-11-14(10-22-26)17-18-16(6-9-28-18)24-19(25-17)23-15-4-2-1-3-5-15/h4-12,17H,13-16,18H2,1-3H3,(H,28,29,30);3-7,10,12-13H,2,8,14-15H2,1H3,(H,27,28,29);1-6,9-11H,7,12-13H2,(H,23,24,25).

What are the key properties of 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile;4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine?

2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile;4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 1415.75 g/mol, XLogP of 13.14, 18 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(2-anilinothieno[3,2-d]pyrimidin-4-yl)pyrazol-1-yl]oxetan-3-yl]acetonitrile;4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]benzonitrile;4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 158280903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).