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

C38H40N10O6S — CID 164540797

IUPAC4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butyl]benzamide
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCCOc5ccc(C6CCC(=O)NC6=O)cc5)cc4)nc4[nH]ccc34)cn2)C1
InChIInChI=1S/C38H40N10O6S/c1-2-55(52,53)47-23-38(24-47,16-17-39)48-22-27(21-42-48)33-31-15-19-40-34(31)46-37(45-33)43-28-9-5-26(6-10-28)35(50)41-18-3-4-20-54-29-11-7-25(8-12-29)30-13-14-32(49)44-36(30)51/h5-12,15,19,21-22,30H,2-4,13-14,16,18,20,23-24H2,1H3,(H,41,50)(H,44,49,51)(H2,40,43,45,46)
InChIKeyJQXUGPKGNONGRJ-UHFFFAOYSA-N
MW764.87 g/mol
LogP3.95
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-[4-(2,6-dioxopiperidin-3-yl)phenoxy]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-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butyl]benzamide (PubChem CID 164540797) has the molecular formula C38H40N10O6S and a molecular weight of 764.87 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-[4-(2,6-dioxopiperidin-3-yl)phenoxy]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-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butyl]benzamide
PubChem CID164540797
Molecular FormulaC38H40N10O6S
Molecular Weight764.87 g/mol
Exact Mass764.29
IUPAC Name4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butyl]benzamide
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCCOc5ccc(C6CCC(=O)NC6=O)cc5)cc4)nc4[nH]ccc34)cn2)C1
InChIInChI=1S/C38H40N10O6S/c1-2-55(52,53)47-23-38(24-47,16-17-39)48-22-27(21-42-48)33-31-15-19-40-34(31)46-37(45-33)43-28-9-5-26(6-10-28)35(50)41-18-3-4-20-54-29-11-7-25(8-12-29)30-13-14-32(49)44-36(30)51/h5-12,15,19,21-22,30H,2-4,13-14,16,18,20,23-24H2,1H3,(H,41,50)(H,44,49,51)(H2,40,43,45,46)
InChIKeyJQXUGPKGNONGRJ-UHFFFAOYSA-N
XLogP3.95
TPSA217.09 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.87
LogP ≤ 53.95
H-Bond Donors ≤ 54
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-[4-(2,6-dioxopiperidin-3-yl)phenoxy]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-[4-(2,6-dioxopiperidin-3-yl)phenoxy]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-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butyl]benzamide (CID 164540797) is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]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-[4-(2,6-dioxopiperidin-3-yl)phenoxy]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-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butyl]benzamide is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3nc(Nc4ccc(C(=O)NCCCCOc5ccc(C6CCC(=O)NC6=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-[4-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butyl]benzamide?
The InChIKey is JQXUGPKGNONGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N10O6S/c1-2-55(52,53)47-23-38(24-47,16-17-39)48-22-27(21-42-48)33-31-15-19-40-34(31)46-37(45-33)43-28-9-5-26(6-10-28)35(50)41-18-3-4-20-54-29-11-7-25(8-12-29)30-13-14-32(49)44-36(30)51/h5-12,15,19,21-22,30H,2-4,13-14,16,18,20,23-24H2,1H3,(H,41,50)(H,44,49,51)(H2,40,43,45,46).
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-[4-(2,6-dioxopiperidin-3-yl)phenoxy]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-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butyl]benzamide has a molecular weight of 764.87 g/mol, XLogP of 3.95, 15 rotatable bonds, 4 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-[4-(2,6-dioxopiperidin-3-yl)phenoxy]butyl]benzamide is sourced from PubChem (CID 164540797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).