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

C38H41N11O5S — CID 164540976

IUPAC4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCCNc5cccc(C6CCC(=O)NC6=O)c5)cc4)nc4[nH]ccc34)cn2)C1
InChIInChI=1S/C38H41N11O5S/c1-2-55(53,54)48-23-38(24-48,15-16-39)49-22-27(21-43-49)33-31-14-19-41-34(31)47-37(46-33)44-28-10-8-25(9-11-28)35(51)42-18-4-3-17-40-29-7-5-6-26(20-29)30-12-13-32(50)45-36(30)52/h5-11,14,19-22,30,40H,2-4,12-13,15,17-18,23-24H2,1H3,(H,42,51)(H,45,50,52)(H2,41,44,46,47)
InChIKeyYMDKCHNRIDZCIK-UHFFFAOYSA-N
MW763.88 g/mol
LogP3.98
Rot. Bonds15

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

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide (PubChem CID 164540976) has the molecular formula C38H41N11O5S and a molecular weight of 763.88 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-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]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-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide
PubChem CID164540976
Molecular FormulaC38H41N11O5S
Molecular Weight763.88 g/mol
Exact Mass763.30
IUPAC Name4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCCNc5cccc(C6CCC(=O)NC6=O)c5)cc4)nc4[nH]ccc34)cn2)C1
InChIInChI=1S/C38H41N11O5S/c1-2-55(53,54)48-23-38(24-48,15-16-39)49-22-27(21-43-49)33-31-14-19-41-34(31)47-37(46-33)44-28-10-8-25(9-11-28)35(51)42-18-4-3-17-40-29-7-5-6-26(20-29)30-12-13-32(50)45-36(30)52/h5-11,14,19-22,30,40H,2-4,12-13,15,17-18,23-24H2,1H3,(H,42,51)(H,45,50,52)(H2,41,44,46,47)
InChIKeyYMDKCHNRIDZCIK-UHFFFAOYSA-N
XLogP3.98
TPSA219.89 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.88
LogP ≤ 53.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]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-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]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-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide (CID 164540976) is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]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-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]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-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCCNc5cccc(C6CCC(=O)NC6=O)c5)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-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide?
The InChIKey is YMDKCHNRIDZCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N11O5S/c1-2-55(53,54)48-23-38(24-48,15-16-39)49-22-27(21-43-49)33-31-14-19-41-34(31)47-37(46-33)44-28-10-8-25(9-11-28)35(51)42-18-4-3-17-40-29-7-5-6-26(20-29)30-12-13-32(50)45-36(30)52/h5-11,14,19-22,30,40H,2-4,12-13,15,17-18,23-24H2,1H3,(H,42,51)(H,45,50,52)(H2,41,44,46,47).
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-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide?
4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide has a molecular weight of 763.88 g/mol, XLogP of 3.98, 15 rotatable bonds, 5 hydrogen bond donors, and 12 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-[4-[3-(2,6-dioxopiperidin-3-yl)anilino]butyl]benzamide is sourced from PubChem (CID 164540976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).