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

C43H42ClN9O7 — CID 156770712

IUPAC1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]urea
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCCNC(=O)NC4CCC(Nc5ncnc6[nH]cc(C(=O)c7ccc(Oc8ccccc8)cc7Cl)c56)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C43H42ClN9O7/c44-31-21-27(60-26-7-2-1-3-8-26)15-16-28(31)37(55)30-22-47-38-36(30)39(49-23-48-38)50-24-11-13-25(14-12-24)51-43(59)46-20-5-4-19-45-32-10-6-9-29-35(32)42(58)53(41(29)57)33-17-18-34(54)52-40(33)56/h1-3,6-10,15-16,21-25,33,45H,4-5,11-14,17-20H2,(H2,46,51,59)(H,52,54,56)(H2,47,48,49,50)
InChIKeyWTJIDAVQUKNWMS-UHFFFAOYSA-N
MW832.32 g/mol
LogP5.95
Rot. Bonds14

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

1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]urea (PubChem CID 156770712) has the molecular formula C43H42ClN9O7 and a molecular weight of 832.32 g/mol. Its IUPAC name is 1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]urea.

Molecular Properties

Compound Name1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]urea
PubChem CID156770712
Molecular FormulaC43H42ClN9O7
Molecular Weight832.32 g/mol
Exact Mass831.29
IUPAC Name1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]urea
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCCNC(=O)NC4CCC(Nc5ncnc6[nH]cc(C(=O)c7ccc(Oc8ccccc8)cc7Cl)c56)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C43H42ClN9O7/c44-31-21-27(60-26-7-2-1-3-8-26)15-16-28(31)37(55)30-22-47-38-36(30)39(49-23-48-38)50-24-11-13-25(14-12-24)51-43(59)46-20-5-4-19-45-32-10-6-9-29-35(32)42(58)53(41(29)57)33-17-18-34(54)52-40(33)56/h1-3,6-10,15-16,21-25,33,45H,4-5,11-14,17-20H2,(H2,46,51,59)(H,52,54,56)(H2,47,48,49,50)
InChIKeyWTJIDAVQUKNWMS-UHFFFAOYSA-N
XLogP5.95
TPSA216.61 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500832.32
LogP ≤ 55.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]urea?
The IUPAC name of 1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]urea (CID 156770712) is 1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]urea?
The canonical SMILES for 1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]urea is O=C1CCC(N2C(=O)c3cccc(NCCCCNC(=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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]urea?
The InChIKey is WTJIDAVQUKNWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42ClN9O7/c44-31-21-27(60-26-7-2-1-3-8-26)15-16-28(31)37(55)30-22-47-38-36(30)39(49-23-48-38)50-24-11-13-25(14-12-24)51-43(59)46-20-5-4-19-45-32-10-6-9-29-35(32)42(58)53(41(29)57)33-17-18-34(54)52-40(33)56/h1-3,6-10,15-16,21-25,33,45H,4-5,11-14,17-20H2,(H2,46,51,59)(H,52,54,56)(H2,47,48,49,50).
What are the key properties of 1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]urea?
1-[4-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]urea has a molecular weight of 832.32 g/mol, XLogP of 5.95, 14 rotatable bonds, 6 hydrogen bond donors, and 11 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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]urea is sourced from PubChem (CID 156770712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).