N-(1,5-dioxopentan-2-yl)-2-[2-[2-[2-[2-[[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethylamino]-6-formyl-N-methylbenzamide

C43H50F2N8O7S — CID 169258062

About N-(1,5-dioxopentan-2-yl)-2-[2-[2-[2-[2-[[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethylamino]-6-formyl-N-methylbenzamide

N-(1,5-dioxopentan-2-yl)-2-[2-[2-[2-[2-[[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethylamino]-6-formyl-N-methylbenzamide (PubChem CID 169258062) has the molecular formula C43H50F2N8O7S and a molecular weight of 860.98 g/mol. Its IUPAC name is N-(1,5-dioxopentan-2-yl)-2-[2-[2-[2-[2-[[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethylamino]-6-formyl-N-methylbenzamide.

Molecular Properties

• Compound Name: N-(1,5-dioxopentan-2-yl)-2-[2-[2-[2-[2-[[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethylamino]-6-formyl-N-methylbenzamide
• PubChem CID: 169258062
• Molecular Formula: C43H50F2N8O7S
• Molecular Weight: 860.98 g/mol
• Exact Mass: 860.35
• IUPAC Name: N-(1,5-dioxopentan-2-yl)-2-[2-[2-[2-[2-[[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethylamino]-6-formyl-N-methylbenzamide
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc(SNCCOCCOCCOCCNc5cccc(C=O)c5C(=O)N(C)C(C=O)CCC=O)cc4)ncc3F)cc2n1C(C)C
• InChI: InChI=1S/C43H50F2N8O7S/c1-28(2)53-29(3)49-41-35(44)23-31(24-38(41)53)40-36(45)25-47-43(51-40)50-32-10-12-34(13-11-32)61-48-15-18-59-20-22-60-21-19-58-17-14-46-37-9-5-7-30(26-55)39(37)42(57)52(4)33(27-56)8-6-16-54/h5,7,9-13,16,23-28,33,46,48H,6,8,14-15,17-22H2,1-4H3,(H,47,50,51)
• InChIKey: PDWYGUQQPXULHV-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 178.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.98
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dioxopentan-2-yl)-2-[2-[2-[2-[2-[[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethylamino]-6-formyl-N-methylbenzamide?

The IUPAC name of N-(1,5-dioxopentan-2-yl)-2-[2-[2-[2-[2-[[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethylamino]-6-formyl-N-methylbenzamide (CID 169258062) is N-(1,5-dioxopentan-2-yl)-2-[2-[2-[2-[2-[[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethylamino]-6-formyl-N-methylbenzamide.

What is the SMILES notation for N-(1,5-dioxopentan-2-yl)-2-[2-[2-[2-[2-[[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethylamino]-6-formyl-N-methylbenzamide?

The canonical SMILES for N-(1,5-dioxopentan-2-yl)-2-[2-[2-[2-[2-[[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethylamino]-6-formyl-N-methylbenzamide is Cc1nc2c(F)cc(-c3nc(Nc4ccc(SNCCOCCOCCOCCNc5cccc(C=O)c5C(=O)N(C)C(C=O)CCC=O)cc4)ncc3F)cc2n1C(C)C.

What is the InChIKey of N-(1,5-dioxopentan-2-yl)-2-[2-[2-[2-[2-[[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethylamino]-6-formyl-N-methylbenzamide?

The InChIKey is PDWYGUQQPXULHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50F2N8O7S/c1-28(2)53-29(3)49-41-35(44)23-31(24-38(41)53)40-36(45)25-47-43(51-40)50-32-10-12-34(13-11-32)61-48-15-18-59-20-22-60-21-19-58-17-14-46-37-9-5-7-30(26-55)39(37)42(57)52(4)33(27-56)8-6-16-54/h5,7,9-13,16,23-28,33,46,48H,6,8,14-15,17-22H2,1-4H3,(H,47,50,51).

What are the key properties of N-(1,5-dioxopentan-2-yl)-2-[2-[2-[2-[2-[[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethylamino]-6-formyl-N-methylbenzamide?

N-(1,5-dioxopentan-2-yl)-2-[2-[2-[2-[2-[[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethylamino]-6-formyl-N-methylbenzamide has a molecular weight of 860.98 g/mol, XLogP of 6.59, 26 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,5-dioxopentan-2-yl)-2-[2-[2-[2-[2-[[4-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]phenyl]sulfanylamino]ethoxy]ethoxy]ethoxy]ethylamino]-6-formyl-N-methylbenzamide is sourced from PubChem (CID 169258062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).