N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide

C26H21FN8O4 — CID 67233855

About N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide

N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide (PubChem CID 67233855) has the molecular formula C26H21FN8O4 and a molecular weight of 528.50 g/mol. Its IUPAC name is N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide
• PubChem CID: 67233855
• Molecular Formula: C26H21FN8O4
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.17
• IUPAC Name: N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide
• SMILES: NC/C=N/C(=O)c1cc2cc(Nc3ncc(F)c(Nc4ccc5oc(C(=O)/N=C/CN)cc5c4)n3)ccc2o1
• InChI: InChI=1S/C26H21FN8O4/c27-18-13-32-26(34-17-2-4-20-15(10-17)12-22(39-20)25(37)31-8-6-29)35-23(18)33-16-1-3-19-14(9-16)11-21(38-19)24(36)30-7-5-28/h1-4,7-13H,5-6,28-29H2,(H2,32,33,34,35)/b30-7+,31-8+
• InChIKey: KTBQLDMYAUGETE-AHWXZLNFSA-N
• XLogP: 3.93
• TPSA: 187.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide?

The IUPAC name of N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide (CID 67233855) is N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide is NC/C=N/C(=O)c1cc2cc(Nc3ncc(F)c(Nc4ccc5oc(C(=O)/N=C/CN)cc5c4)n3)ccc2o1.

What is the InChIKey of N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide?

The InChIKey is KTBQLDMYAUGETE-AHWXZLNFSA-N. The full InChI is InChI=1S/C26H21FN8O4/c27-18-13-32-26(34-17-2-4-20-15(10-17)12-22(39-20)25(37)31-8-6-29)35-23(18)33-16-1-3-19-14(9-16)11-21(38-19)24(36)30-7-5-28/h1-4,7-13H,5-6,28-29H2,(H2,32,33,34,35)/b30-7+,31-8+.

What are the key properties of N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide?

N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide has a molecular weight of 528.50 g/mol, XLogP of 3.93, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethylidene)-5-[[2-[[2-(2-aminoethylidenecarbamoyl)-1-benzofuran-5-yl]amino]-5-fluoropyrimidin-4-yl]amino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 67233855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).