butyl 3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoate

C26H31N9O4S2 — CID 77105574

About butyl 3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoate

butyl 3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoate (PubChem CID 77105574) has the molecular formula C26H31N9O4S2 and a molecular weight of 597.73 g/mol. Its IUPAC name is butyl 3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoate.

Molecular Properties

• Compound Name: butyl 3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoate
• PubChem CID: 77105574
• Molecular Formula: C26H31N9O4S2
• Molecular Weight: 597.73 g/mol
• Exact Mass: 597.19
• IUPAC Name: butyl 3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoate
• SMILES: CCCCOC(=O)CCn1cc(Nc2nc(-c3cnn(C4(CC#N)CN(S(=O)(=O)CC)C4)c3)c3sccc3n2)cn1
• InChI: InChI=1S/C26H31N9O4S2/c1-3-5-11-39-22(36)6-10-33-16-20(14-28-33)30-25-31-21-7-12-40-24(21)23(32-25)19-13-29-35(15-19)26(8-9-27)17-34(18-26)41(37,38)4-2/h7,12-16H,3-6,8,10-11,17-18H2,1-2H3,(H,30,31,32)
• InChIKey: JXVQSCKAVGVXSN-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 160.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.73
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoate?

The IUPAC name of butyl 3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoate (CID 77105574) is butyl 3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoate.

What is the SMILES notation for butyl 3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoate?

The canonical SMILES for butyl 3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoate is CCCCOC(=O)CCn1cc(Nc2nc(-c3cnn(C4(CC#N)CN(S(=O)(=O)CC)C4)c3)c3sccc3n2)cn1.

What is the InChIKey of butyl 3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoate?

The InChIKey is JXVQSCKAVGVXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O4S2/c1-3-5-11-39-22(36)6-10-33-16-20(14-28-33)30-25-31-21-7-12-40-24(21)23(32-25)19-13-29-35(15-19)26(8-9-27)17-34(18-26)41(37,38)4-2/h7,12-16H,3-6,8,10-11,17-18H2,1-2H3,(H,30,31,32).

What are the key properties of butyl 3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoate?

butyl 3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoate has a molecular weight of 597.73 g/mol, XLogP of 3.50, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 3-[4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]thieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoate is sourced from PubChem (CID 77105574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).