2-[4-[3-[[2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]-methylamino]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide

C50H65F2N11O5 — CID 171627771

About 2-[4-[3-[[2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]-methylamino]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide

2-[4-[3-[[2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]-methylamino]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide (PubChem CID 171627771) has the molecular formula C50H65F2N11O5 and a molecular weight of 938.14 g/mol. Its IUPAC name is 2-[4-[3-[[2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]-methylamino]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide.

Molecular Properties

• Compound Name: 2-[4-[3-[[2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]-methylamino]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
• PubChem CID: 171627771
• Molecular Formula: C50H65F2N11O5
• Molecular Weight: 938.14 g/mol
• Exact Mass: 937.51
• IUPAC Name: 2-[4-[3-[[2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]-methylamino]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide
• SMILES: CCCC(C(=O)NC=O)N1C(=O)c2cccc(NCCCN(C)C3CC4(C3)CN(c3cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn3)C4)c2C1=O
• InChI: InChI=1S/C50H65F2N11O5/c1-5-8-39(45(66)56-32-64)63-46(67)35-9-6-10-38(44(35)47(63)68)53-15-7-16-58(4)34-24-49(25-34)28-62(29-49)42-23-41(54-31-55-42)60-19-13-50(14-20-60)30-61(27-43(65)57-50)40-22-36(51)33(21-37(40)52)26-59-17-11-48(2,3)12-18-59/h6,9-10,21-23,31-32,34,39,53H,5,7-8,11-20,24-30H2,1-4H3,(H,57,65)(H,56,64,66)
• InChIKey: BXKFFRAVLUZBDA-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 166.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.14
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]-methylamino]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?

The IUPAC name of 2-[4-[3-[[2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]-methylamino]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide (CID 171627771) is 2-[4-[3-[[2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]-methylamino]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide.

What is the SMILES notation for 2-[4-[3-[[2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]-methylamino]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?

The canonical SMILES for 2-[4-[3-[[2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]-methylamino]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide is CCCC(C(=O)NC=O)N1C(=O)c2cccc(NCCCN(C)C3CC4(C3)CN(c3cc(N5CCC6(CC5)CN(c5cc(F)c(CN7CCC(C)(C)CC7)cc5F)CC(=O)N6)ncn3)C4)c2C1=O.

What is the InChIKey of 2-[4-[3-[[2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]-methylamino]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?

The InChIKey is BXKFFRAVLUZBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65F2N11O5/c1-5-8-39(45(66)56-32-64)63-46(67)35-9-6-10-38(44(35)47(63)68)53-15-7-16-58(4)34-24-49(25-34)28-62(29-49)42-23-41(54-31-55-42)60-19-13-50(14-20-60)30-61(27-43(65)57-50)40-22-36(51)33(21-37(40)52)26-59-17-11-48(2,3)12-18-59/h6,9-10,21-23,31-32,34,39,53H,5,7-8,11-20,24-30H2,1-4H3,(H,57,65)(H,56,64,66).

What are the key properties of 2-[4-[3-[[2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]-methylamino]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide?

2-[4-[3-[[2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]-methylamino]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide has a molecular weight of 938.14 g/mol, XLogP of 4.79, 16 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[[2-[6-[4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2,5-difluorophenyl]-2-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl]pyrimidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]-methylamino]propylamino]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide is sourced from PubChem (CID 171627771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).