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

C38H33ClN8O7 — CID 156770702

IUPAC2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide
SMILESO=C(CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C38H33ClN8O7/c39-26-17-22(54-21-7-2-1-3-8-21)11-12-23(26)33(50)25-18-42-34-32(25)35(45-20-44-34)43-19-30(49)41-16-5-4-15-40-27-10-6-9-24-31(27)38(53)47(37(24)52)28-13-14-29(48)46-36(28)51/h1-3,6-12,17-18,20,28,40H,4-5,13-16,19H2,(H,41,49)(H,46,48,51)(H2,42,43,44,45)
InChIKeyGCSPFUMHFNOLJR-UHFFFAOYSA-N
MW749.18 g/mol
LogP4.46
Rot. Bonds14

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

2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide (PubChem CID 156770702) has the molecular formula C38H33ClN8O7 and a molecular weight of 749.18 g/mol. Its IUPAC name is 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide
PubChem CID156770702
Molecular FormulaC38H33ClN8O7
Molecular Weight749.18 g/mol
Exact Mass748.22
IUPAC Name2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide
SMILESO=C(CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C38H33ClN8O7/c39-26-17-22(54-21-7-2-1-3-8-21)11-12-23(26)33(50)25-18-42-34-32(25)35(45-20-44-34)43-19-30(49)41-16-5-4-15-40-27-10-6-9-24-31(27)38(53)47(37(24)52)28-13-14-29(48)46-36(28)51/h1-3,6-12,17-18,20,28,40H,4-5,13-16,19H2,(H,41,49)(H,46,48,51)(H2,42,43,44,45)
InChIKeyGCSPFUMHFNOLJR-UHFFFAOYSA-N
XLogP4.46
TPSA204.58 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.18
LogP ≤ 54.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide?
The IUPAC name of 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide (CID 156770702) is 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide.
What is the SMILES notation for 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide?
The canonical SMILES for 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide is O=C(CNc1ncnc2[nH]cc(C(=O)c3ccc(Oc4ccccc4)cc3Cl)c12)NCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide?
The InChIKey is GCSPFUMHFNOLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33ClN8O7/c39-26-17-22(54-21-7-2-1-3-8-21)11-12-23(26)33(50)25-18-42-34-32(25)35(45-20-44-34)43-19-30(49)41-16-5-4-15-40-27-10-6-9-24-31(27)38(53)47(37(24)52)28-13-14-29(48)46-36(28)51/h1-3,6-12,17-18,20,28,40H,4-5,13-16,19H2,(H,41,49)(H,46,48,51)(H2,42,43,44,45).
What are the key properties of 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide?
2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide has a molecular weight of 749.18 g/mol, XLogP of 4.46, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-chloro-4-phenoxybenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]acetamide is sourced from PubChem (CID 156770702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).