4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]propyl]benzamide

C46H54N12O5S — CID 164540956

About 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]propyl]benzamide

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]propyl]benzamide (PubChem CID 164540956) has the molecular formula C46H54N12O5S and a molecular weight of 887.08 g/mol. Its IUPAC name is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]propyl]benzamide
• PubChem CID: 164540956
• Molecular Formula: C46H54N12O5S
• Molecular Weight: 887.08 g/mol
• Exact Mass: 886.41
• IUPAC Name: 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]propyl]benzamide
• SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCN5CCC6(CC5)CCN(c5ccc(C7CCC(=O)NC7=O)cc5)CC6)cc4)nc4[nH]ccc34)cn2)C1
• InChI: InChI=1S/C46H54N12O5S/c1-2-64(62,63)57-30-46(31-57,15-20-47)58-29-34(28-50-58)40-38-14-22-48-41(38)54-44(53-40)51-35-8-4-33(5-9-35)42(60)49-21-3-23-55-24-16-45(17-25-55)18-26-56(27-19-45)36-10-6-32(7-11-36)37-12-13-39(59)52-43(37)61/h4-11,14,22,28-29,37H,2-3,12-13,15-19,21,23-27,30-31H2,1H3,(H,49,60)(H,52,59,61)(H2,48,51,53,54)
• InChIKey: NTHVTKVZITWROX-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 214.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.08
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]propyl]benzamide?

The IUPAC name of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]propyl]benzamide (CID 164540956) is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]propyl]benzamide.

What is the SMILES notation for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]propyl]benzamide?

The canonical SMILES for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]propyl]benzamide is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCN5CCC6(CC5)CCN(c5ccc(C7CCC(=O)NC7=O)cc5)CC6)cc4)nc4[nH]ccc34)cn2)C1.

What is the InChIKey of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]propyl]benzamide?

The InChIKey is NTHVTKVZITWROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N12O5S/c1-2-64(62,63)57-30-46(31-57,15-20-47)58-29-34(28-50-58)40-38-14-22-48-41(38)54-44(53-40)51-35-8-4-33(5-9-35)42(60)49-21-3-23-55-24-16-45(17-25-55)18-26-56(27-19-45)36-10-6-32(7-11-36)37-12-13-39(59)52-43(37)61/h4-11,14,22,28-29,37H,2-3,12-13,15-19,21,23-27,30-31H2,1H3,(H,49,60)(H,52,59,61)(H2,48,51,53,54).

What are the key properties of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]propyl]benzamide?

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]propyl]benzamide has a molecular weight of 887.08 g/mol, XLogP of 4.86, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,9-diazaspiro[5.5]undecan-9-yl]propyl]benzamide is sourced from PubChem (CID 164540956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).