4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]benzamide

C41H40N12O7S — CID 164540947

IUPAC4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]benzamide
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nc4[nH]ccc34)cn2)C1
InChIInChI=1S/C41H40N12O7S/c1-2-61(59,60)51-22-41(23-51,14-15-42)52-21-25(20-44-52)34-30-11-16-43-35(30)49-40(48-34)46-26-5-3-24(4-6-26)36(55)45-27-12-17-50(18-13-27)28-7-8-29-31(19-28)39(58)53(38(29)57)32-9-10-33(54)47-37(32)56/h3-8,11,16,19-21,27,32H,2,9-10,12-14,17-18,22-23H2,1H3,(H,45,55)(H,47,54,56)(H2,43,46,48,49)
InChIKeyQENXNFNQQOSOIZ-UHFFFAOYSA-N
MW844.91 g/mol
LogP2.64
Rot. Bonds11

About 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]benzamide

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]benzamide (PubChem CID 164540947) has the molecular formula C41H40N12O7S and a molecular weight of 844.91 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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]benzamide
PubChem CID164540947
Molecular FormulaC41H40N12O7S
Molecular Weight844.91 g/mol
Exact Mass844.29
IUPAC Name4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]benzamide
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nc4[nH]ccc34)cn2)C1
InChIInChI=1S/C41H40N12O7S/c1-2-61(59,60)51-22-41(23-51,14-15-42)52-21-25(20-44-52)34-30-11-16-43-35(30)49-40(48-34)46-26-5-3-24(4-6-26)36(55)45-27-12-17-50(18-13-27)28-7-8-29-31(19-28)39(58)53(38(29)57)32-9-10-33(54)47-37(32)56/h3-8,11,16,19-21,27,32H,2,9-10,12-14,17-18,22-23H2,1H3,(H,45,55)(H,47,54,56)(H2,43,46,48,49)
InChIKeyQENXNFNQQOSOIZ-UHFFFAOYSA-N
XLogP2.64
TPSA248.48 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.91
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]benzamide with MolForge

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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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]benzamide (CID 164540947) is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]benzamide is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NC5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]benzamide?
The InChIKey is QENXNFNQQOSOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N12O7S/c1-2-61(59,60)51-22-41(23-51,14-15-42)52-21-25(20-44-52)34-30-11-16-43-35(30)49-40(48-34)46-26-5-3-24(4-6-26)36(55)45-27-12-17-50(18-13-27)28-7-8-29-31(19-28)39(58)53(38(29)57)32-9-10-33(54)47-37(32)56/h3-8,11,16,19-21,27,32H,2,9-10,12-14,17-18,22-23H2,1H3,(H,45,55)(H,47,54,56)(H2,43,46,48,49).
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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]benzamide?
4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]benzamide has a molecular weight of 844.91 g/mol, XLogP of 2.64, 11 rotatable bonds, 4 hydrogen bond donors, and 14 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-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 164540947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).