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

C47H50ClN9O10 — CID 156770719

IUPAC1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]urea
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCNC(=O)NC4CCC(Nc5ncnc6[nH]cc(C(=O)c7ccc(Oc8ccccc8)cc7Cl)c56)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C47H50ClN9O10/c48-35-25-31(67-30-5-2-1-3-6-30)13-14-32(35)41(59)34-26-51-42-40(34)43(53-27-52-42)54-28-9-11-29(12-10-28)55-47(63)50-18-20-65-22-24-66-23-21-64-19-17-49-36-8-4-7-33-39(36)46(62)57(45(33)61)37-15-16-38(58)56-44(37)60/h1-8,13-14,25-29,37,49H,9-12,15-24H2,(H2,50,55,63)(H,56,58,60)(H2,51,52,53,54)
InChIKeyHTWXOMYINZDUGN-UHFFFAOYSA-N
MW936.42 g/mol
LogP5.22
Rot. Bonds21

About 1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]urea (PubChem CID 156770719) has the molecular formula C47H50ClN9O10 and a molecular weight of 936.42 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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]urea
PubChem CID156770719
Molecular FormulaC47H50ClN9O10
Molecular Weight936.42 g/mol
Exact Mass935.34
IUPAC Name1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]urea
SMILESO=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCNC(=O)NC4CCC(Nc5ncnc6[nH]cc(C(=O)c7ccc(Oc8ccccc8)cc7Cl)c56)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C47H50ClN9O10/c48-35-25-31(67-30-5-2-1-3-6-30)13-14-32(35)41(59)34-26-51-42-40(34)43(53-27-52-42)54-28-9-11-29(12-10-28)55-47(63)50-18-20-65-22-24-66-23-21-64-19-17-49-36-8-4-7-33-39(36)46(62)57(45(33)61)37-15-16-38(58)56-44(37)60/h1-8,13-14,25-29,37,49H,9-12,15-24H2,(H2,50,55,63)(H,56,58,60)(H2,51,52,53,54)
InChIKeyHTWXOMYINZDUGN-UHFFFAOYSA-N
XLogP5.22
TPSA244.30 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500936.42
LogP ≤ 55.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]urea (CID 156770719) is 1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]urea is O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCOCCNC(=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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]urea?
The InChIKey is HTWXOMYINZDUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50ClN9O10/c48-35-25-31(67-30-5-2-1-3-6-30)13-14-32(35)41(59)34-26-51-42-40(34)43(53-27-52-42)54-28-9-11-29(12-10-28)55-47(63)50-18-20-65-22-24-66-23-21-64-19-17-49-36-8-4-7-33-39(36)46(62)57(45(33)61)37-15-16-38(58)56-44(37)60/h1-8,13-14,25-29,37,49H,9-12,15-24H2,(H2,50,55,63)(H,56,58,60)(H2,51,52,53,54).
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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]urea has a molecular weight of 936.42 g/mol, XLogP of 5.22, 21 rotatable bonds, 6 hydrogen bond donors, and 14 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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]urea is sourced from PubChem (CID 156770719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).