2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopropyl]acetonitrile;2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;2-[1-[4-[2-[[1-(3-methylsulfonylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile

C79H80N34O6S7 — CID 157439060

About 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopropyl]acetonitrile;2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;2-[1-[4-[2-[[1-(3-methylsulfonylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile

2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopropyl]acetonitrile;2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;2-[1-[4-[2-[[1-(3-methylsulfonylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (PubChem CID 157439060) has the molecular formula C79H80N34O6S7 and a molecular weight of 1826.21 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopropyl]acetonitrile;2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;2-[1-[4-[2-[[1-(3-methylsulfonylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopropyl]acetonitrile;2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;2-[1-[4-[2-[[1-(3-methylsulfonylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
• PubChem CID: 157439060
• Molecular Formula: C79H80N34O6S7
• Molecular Weight: 1826.21 g/mol
• Exact Mass: 1824.50
• IUPAC Name: 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopropyl]acetonitrile;2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;2-[1-[4-[2-[[1-(3-methylsulfonylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile
• SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cc(C)[nH]n4)nc4ccsc34)cn2)C1.CS(=O)(=O)CCCn1cc(Nc2nc(-c3cnn(C4(CC#N)CCC4)c3)c3sccc3n2)cn1.Cn1cc(Nc2nc(-c3cnn(C4(CC#N)CC4)c3)c3sccc3n2)cn1.Cn1cc(Nc2nc(-c3cnn(C4(CC#N)CN(S(C)(=O)=O)C4)c3)c3sccc3n2)cn1
• InChI: InChI=1S/C22H24N8O2S2.C20H21N9O2S2.C19H19N9O2S2.C18H16N8S/c1-34(31,32)11-3-9-29-15-17(13-24-29)26-21-27-18-4-10-33-20(18)19(28-21)16-12-25-30(14-16)22(7-8-23)5-2-6-22;1-3-33(30,31)28-11-20(12-28,5-6-21)29-10-14(9-22-29)17-18-15(4-7-32-18)23-19(25-17)24-16-8-13(2)26-27-16;1-26-10-14(8-21-26)23-18-24-15-3-6-31-17(15)16(25-18)13-7-22-28(9-13)19(4-5-20)11-27(12-19)32(2,29)30;1-25-11-13(9-20-25)22-17-23-14-2-7-27-16(14)15(24-17)12-8-21-26(10-12)18(3-4-18)5-6-19/h4,10,12-15H,2-3,5-7,9,11H2,1H3,(H,26,27,28);4,7-10H,3,5,11-12H2,1-2H3,(H2,23,24,25,26,27);3,6-10H,4,11-12H2,1-2H3,(H,23,24,25);2,7-11H,3-5H2,1H3,(H,22,23,24)
• InChIKey: BRLIWZSGDSIORO-UHFFFAOYSA-N
• XLogP: 11.68
• TPSA: 508.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 41
• Rotatable Bonds: 27
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1826.21
LogP ≤ 5	11.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopropyl]acetonitrile;2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;2-[1-[4-[2-[[1-(3-methylsulfonylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

The IUPAC name of 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopropyl]acetonitrile;2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;2-[1-[4-[2-[[1-(3-methylsulfonylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile (CID 157439060) is 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopropyl]acetonitrile;2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;2-[1-[4-[2-[[1-(3-methylsulfonylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile.

What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopropyl]acetonitrile;2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;2-[1-[4-[2-[[1-(3-methylsulfonylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopropyl]acetonitrile;2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;2-[1-[4-[2-[[1-(3-methylsulfonylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cc(C)[nH]n4)nc4ccsc34)cn2)C1.CS(=O)(=O)CCCn1cc(Nc2nc(-c3cnn(C4(CC#N)CCC4)c3)c3sccc3n2)cn1.Cn1cc(Nc2nc(-c3cnn(C4(CC#N)CC4)c3)c3sccc3n2)cn1.Cn1cc(Nc2nc(-c3cnn(C4(CC#N)CN(S(C)(=O)=O)C4)c3)c3sccc3n2)cn1.

What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopropyl]acetonitrile;2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;2-[1-[4-[2-[[1-(3-methylsulfonylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

The InChIKey is BRLIWZSGDSIORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2S2.C20H21N9O2S2.C19H19N9O2S2.C18H16N8S/c1-34(31,32)11-3-9-29-15-17(13-24-29)26-21-27-18-4-10-33-20(18)19(28-21)16-12-25-30(14-16)22(7-8-23)5-2-6-22;1-3-33(30,31)28-11-20(12-28,5-6-21)29-10-14(9-22-29)17-18-15(4-7-32-18)23-19(25-17)24-16-8-13(2)26-27-16;1-26-10-14(8-21-26)23-18-24-15-3-6-31-17(15)16(25-18)13-7-22-28(9-13)19(4-5-20)11-27(12-19)32(2,29)30;1-25-11-13(9-20-25)22-17-23-14-2-7-27-16(14)15(24-17)12-8-21-26(10-12)18(3-4-18)5-6-19/h4,10,12-15H,2-3,5-7,9,11H2,1H3,(H,26,27,28);4,7-10H,3,5,11-12H2,1-2H3,(H2,23,24,25,26,27);3,6-10H,4,11-12H2,1-2H3,(H,23,24,25);2,7-11H,3-5H2,1H3,(H,22,23,24).

What are the key properties of 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopropyl]acetonitrile;2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;2-[1-[4-[2-[[1-(3-methylsulfonylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile?

2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopropyl]acetonitrile;2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;2-[1-[4-[2-[[1-(3-methylsulfonylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile has a molecular weight of 1826.21 g/mol, XLogP of 11.68, 27 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-ethylsulfonyl-3-[4-[2-[(5-methyl-1H-pyrazol-3-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclopropyl]acetonitrile;2-[3-[4-[2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-methylsulfonylazetidin-3-yl]acetonitrile;2-[1-[4-[2-[[1-(3-methylsulfonylpropyl)pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]cyclobutyl]acetonitrile is sourced from PubChem (CID 157439060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).