1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea

C49H54ClN9O11 — CID 156770694

IUPAC1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCNC(=O)NC4CCC(Nc5ncnc6[nH]cc(C(=O)c7ccc(Oc8ccccc8)cc7Cl)c56)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C49H54ClN9O11/c50-37-27-33(70-32-5-2-1-3-6-32)13-14-34(37)43(61)36-28-53-44-42(36)45(55-29-54-44)56-30-9-11-31(12-10-30)57-49(65)52-18-20-67-22-24-69-26-25-68-23-21-66-19-17-51-38-8-4-7-35-41(38)48(64)59(47(35)63)39-15-16-40(60)58-46(39)62/h1-8,13-14,27-31,39,51H,9-12,15-26H2,(H2,52,57,65)(H,58,60,62)(H2,53,54,55,56)
InChIKeyQJZSKXPDZKWNIF-UHFFFAOYSA-N
MW980.48 g/mol
LogP5.24
Rot. Bonds24

About 1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea

1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea (PubChem CID 156770694) has the molecular formula C49H54ClN9O11 and a molecular weight of 980.48 g/mol. Its IUPAC name is 1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea.

Molecular Properties

Compound Name1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea
PubChem CID156770694
Molecular FormulaC49H54ClN9O11
Molecular Weight980.48 g/mol
Exact Mass979.36
IUPAC Name1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCNC(=O)NC4CCC(Nc5ncnc6[nH]cc(C(=O)c7ccc(Oc8ccccc8)cc7Cl)c56)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C49H54ClN9O11/c50-37-27-33(70-32-5-2-1-3-6-32)13-14-34(37)43(61)36-28-53-44-42(36)45(55-29-54-44)56-30-9-11-31(12-10-30)57-49(65)52-18-20-67-22-24-69-26-25-68-23-21-66-19-17-51-38-8-4-7-35-41(38)48(64)59(47(35)63)39-15-16-40(60)58-46(39)62/h1-8,13-14,27-31,39,51H,9-12,15-26H2,(H2,52,57,65)(H,58,60,62)(H2,53,54,55,56)
InChIKeyQJZSKXPDZKWNIF-UHFFFAOYSA-N
XLogP5.24
TPSA253.53 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500980.48
LogP ≤ 55.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea?
The IUPAC name of 1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea (CID 156770694) is 1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea.
What is the SMILES notation for 1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea?
The canonical SMILES for 1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea is O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCOCCNC(=O)NC4CCC(Nc5ncnc6[nH]cc(C(=O)c7ccc(Oc8ccccc8)cc7Cl)c56)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea?
The InChIKey is QJZSKXPDZKWNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54ClN9O11/c50-37-27-33(70-32-5-2-1-3-6-32)13-14-34(37)43(61)36-28-53-44-42(36)45(55-29-54-44)56-30-9-11-31(12-10-30)57-49(65)52-18-20-67-22-24-69-26-25-68-23-21-66-19-17-51-38-8-4-7-35-41(38)48(64)59(47(35)63)39-15-16-40(60)58-46(39)62/h1-8,13-14,27-31,39,51H,9-12,15-26H2,(H2,52,57,65)(H,58,60,62)(H2,53,54,55,56).
What are the key properties of 1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea?
1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea has a molecular weight of 980.48 g/mol, XLogP of 5.24, 24 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]urea is sourced from PubChem (CID 156770694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).