5-[[5-fluoro-2-[[2-(2-morpholin-4-ylethylidenecarbamoyl)-1-benzofuran-5-yl]amino]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethylidene)-1-benzofuran-2-carboxamide

C34H33FN8O6 — CID 123168642

IUPAC5-[[5-fluoro-2-[[2-(2-morpholin-4-ylethylidenecarbamoyl)-1-benzofuran-5-yl]amino]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethylidene)-1-benzofuran-2-carboxamide
SMILESO=C(/N=C/CN1CCOCC1)c1cc2cc(Nc3ncc(F)c(Nc4ccc5oc(C(=O)/N=C/CN6CCOCC6)cc5c4)n3)ccc2o1
InChIInChI=1S/C34H33FN8O6/c35-26-21-38-34(40-25-2-4-28-23(18-25)20-30(49-28)33(45)37-6-8-43-11-15-47-16-12-43)41-31(26)39-24-1-3-27-22(17-24)19-29(48-27)32(44)36-5-7-42-9-13-46-14-10-42/h1-6,17-21H,7-16H2,(H2,38,39,40,41)/b36-5+,37-6+
InChIKeyQKNHULISVXESSS-LCPFELSOSA-N
MW668.69 g/mol
LogP4.68
Rot. Bonds10

About 5-[[5-fluoro-2-[[2-(2-morpholin-4-ylethylidenecarbamoyl)-1-benzofuran-5-yl]amino]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethylidene)-1-benzofuran-2-carboxamide

5-[[5-fluoro-2-[[2-(2-morpholin-4-ylethylidenecarbamoyl)-1-benzofuran-5-yl]amino]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethylidene)-1-benzofuran-2-carboxamide (PubChem CID 123168642) has the molecular formula C34H33FN8O6 and a molecular weight of 668.69 g/mol. Its IUPAC name is 5-[[5-fluoro-2-[[2-(2-morpholin-4-ylethylidenecarbamoyl)-1-benzofuran-5-yl]amino]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethylidene)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-[[5-fluoro-2-[[2-(2-morpholin-4-ylethylidenecarbamoyl)-1-benzofuran-5-yl]amino]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethylidene)-1-benzofuran-2-carboxamide
PubChem CID123168642
Molecular FormulaC34H33FN8O6
Molecular Weight668.69 g/mol
Exact Mass668.25
IUPAC Name5-[[5-fluoro-2-[[2-(2-morpholin-4-ylethylidenecarbamoyl)-1-benzofuran-5-yl]amino]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethylidene)-1-benzofuran-2-carboxamide
SMILESO=C(/N=C/CN1CCOCC1)c1cc2cc(Nc3ncc(F)c(Nc4ccc5oc(C(=O)/N=C/CN6CCOCC6)cc5c4)n3)ccc2o1
InChIInChI=1S/C34H33FN8O6/c35-26-21-38-34(40-25-2-4-28-23(18-25)20-30(49-28)33(45)37-6-8-43-11-15-47-16-12-43)41-31(26)39-24-1-3-27-22(17-24)19-29(48-27)32(44)36-5-7-42-9-13-46-14-10-42/h1-6,17-21H,7-16H2,(H2,38,39,40,41)/b36-5+,37-6+
InChIKeyQKNHULISVXESSS-LCPFELSOSA-N
XLogP4.68
TPSA159.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.69
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-2-[[2-(2-morpholin-4-ylethylidenecarbamoyl)-1-benzofuran-5-yl]amino]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethylidene)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-[[5-fluoro-2-[[2-(2-morpholin-4-ylethylidenecarbamoyl)-1-benzofuran-5-yl]amino]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethylidene)-1-benzofuran-2-carboxamide (CID 123168642) is 5-[[5-fluoro-2-[[2-(2-morpholin-4-ylethylidenecarbamoyl)-1-benzofuran-5-yl]amino]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethylidene)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-[[5-fluoro-2-[[2-(2-morpholin-4-ylethylidenecarbamoyl)-1-benzofuran-5-yl]amino]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethylidene)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-[[5-fluoro-2-[[2-(2-morpholin-4-ylethylidenecarbamoyl)-1-benzofuran-5-yl]amino]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethylidene)-1-benzofuran-2-carboxamide is O=C(/N=C/CN1CCOCC1)c1cc2cc(Nc3ncc(F)c(Nc4ccc5oc(C(=O)/N=C/CN6CCOCC6)cc5c4)n3)ccc2o1.
What is the InChIKey of 5-[[5-fluoro-2-[[2-(2-morpholin-4-ylethylidenecarbamoyl)-1-benzofuran-5-yl]amino]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethylidene)-1-benzofuran-2-carboxamide?
The InChIKey is QKNHULISVXESSS-LCPFELSOSA-N. The full InChI is InChI=1S/C34H33FN8O6/c35-26-21-38-34(40-25-2-4-28-23(18-25)20-30(49-28)33(45)37-6-8-43-11-15-47-16-12-43)41-31(26)39-24-1-3-27-22(17-24)19-29(48-27)32(44)36-5-7-42-9-13-46-14-10-42/h1-6,17-21H,7-16H2,(H2,38,39,40,41)/b36-5+,37-6+.
What are the key properties of 5-[[5-fluoro-2-[[2-(2-morpholin-4-ylethylidenecarbamoyl)-1-benzofuran-5-yl]amino]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethylidene)-1-benzofuran-2-carboxamide?
5-[[5-fluoro-2-[[2-(2-morpholin-4-ylethylidenecarbamoyl)-1-benzofuran-5-yl]amino]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethylidene)-1-benzofuran-2-carboxamide has a molecular weight of 668.69 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-fluoro-2-[[2-(2-morpholin-4-ylethylidenecarbamoyl)-1-benzofuran-5-yl]amino]pyrimidin-4-yl]amino]-N-(2-morpholin-4-ylethylidene)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 123168642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).