2-[3-[4-[2-[[1-[1-[4-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-4-yl]-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile

C40H39N17O3S3 — CID 155131423

About 2-[3-[4-[2-[[1-[1-[4-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-4-yl]-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile

2-[3-[4-[2-[[1-[1-[4-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-4-yl]-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile (PubChem CID 155131423) has the molecular formula C40H39N17O3S3 and a molecular weight of 902.07 g/mol. Its IUPAC name is 2-[3-[4-[2-[[1-[1-[4-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-4-yl]-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[2-[[1-[1-[4-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-4-yl]-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
• PubChem CID: 155131423
• Molecular Formula: C40H39N17O3S3
• Molecular Weight: 902.07 g/mol
• Exact Mass: 901.26
• IUPAC Name: 2-[3-[4-[2-[[1-[1-[4-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-4-yl]-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile
• SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C(C)Cc5cc6nc(Nc7cnn(C)c7)nc(-c7cnn(C8(CC#N)COC8)c7)c6s5)c4)nc4ccsc34)cn2)C1
• InChI: InChI=1S/C40H39N17O3S3/c1-4-63(58,59)54-21-39(22-54,6-8-41)56-17-26(13-45-56)33-35-31(5-10-61-35)49-37(51-33)48-29-16-44-55(20-29)25(2)11-30-12-32-36(62-30)34(52-38(50-32)47-28-15-43-53(3)19-28)27-14-46-57(18-27)40(7-9-42)23-60-24-40/h5,10,12-20,25H,4,6-7,11,21-24H2,1-3H3,(H,47,50,52)(H,48,49,51)
• InChIKey: WTJODOWJSXMKAK-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 241.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.07
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[[1-[1-[4-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-4-yl]-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?

The IUPAC name of 2-[3-[4-[2-[[1-[1-[4-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-4-yl]-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile (CID 155131423) is 2-[3-[4-[2-[[1-[1-[4-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-4-yl]-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile.

What is the SMILES notation for 2-[3-[4-[2-[[1-[1-[4-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-4-yl]-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?

The canonical SMILES for 2-[3-[4-[2-[[1-[1-[4-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-4-yl]-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4cnn(C(C)Cc5cc6nc(Nc7cnn(C)c7)nc(-c7cnn(C8(CC#N)COC8)c7)c6s5)c4)nc4ccsc34)cn2)C1.

What is the InChIKey of 2-[3-[4-[2-[[1-[1-[4-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-4-yl]-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?

The InChIKey is WTJODOWJSXMKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N17O3S3/c1-4-63(58,59)54-21-39(22-54,6-8-41)56-17-26(13-45-56)33-35-31(5-10-61-35)49-37(51-33)48-29-16-44-55(20-29)25(2)11-30-12-32-36(62-30)34(52-38(50-32)47-28-15-43-53(3)19-28)27-14-46-57(18-27)40(7-9-42)23-60-24-40/h5,10,12-20,25H,4,6-7,11,21-24H2,1-3H3,(H,47,50,52)(H,48,49,51).

What are the key properties of 2-[3-[4-[2-[[1-[1-[4-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-4-yl]-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile?

2-[3-[4-[2-[[1-[1-[4-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-4-yl]-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile has a molecular weight of 902.07 g/mol, XLogP of 5.56, 15 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[2-[[1-[1-[4-[1-[3-(cyanomethyl)oxetan-3-yl]pyrazol-4-yl]-2-[(1-methylpyrazol-4-yl)amino]thieno[3,2-d]pyrimidin-6-yl]propan-2-yl]pyrazol-4-yl]amino]thieno[3,2-d]pyrimidin-4-yl]pyrazol-1-yl]-1-ethylsulfonylazetidin-3-yl]acetonitrile is sourced from PubChem (CID 155131423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).