4-[4-[9-[4-[[[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]amino]methyl]piperidin-1-yl]-9-oxononyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C58H78F2N12O6 — CID 175963868

About 4-[4-[9-[4-[[[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]amino]methyl]piperidin-1-yl]-9-oxononyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[4-[9-[4-[[[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]amino]methyl]piperidin-1-yl]-9-oxononyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175963868) has the molecular formula C58H78F2N12O6 and a molecular weight of 1077.34 g/mol. Its IUPAC name is 4-[4-[9-[4-[[[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]amino]methyl]piperidin-1-yl]-9-oxononyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-[9-[4-[[[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]amino]methyl]piperidin-1-yl]-9-oxononyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 175963868
• Molecular Formula: C58H78F2N12O6
• Molecular Weight: 1077.34 g/mol
• Exact Mass: 1076.61
• IUPAC Name: 4-[4-[9-[4-[[[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]amino]methyl]piperidin-1-yl]-9-oxononyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCC6CCN(C(=O)CCCCCCCCN7CCN(c8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CC6)ncn5)CC4)C3)cc2F)CC1
• InChI: InChI=1S/C58H78F2N12O6/c1-57(2)17-24-67(25-18-57)36-41-32-44(60)47(33-43(41)59)71-37-51(74)65-58(38-71)19-26-69(27-20-58)49-34-48(62-39-63-49)61-35-40-15-22-70(23-16-40)52(75)12-7-5-3-4-6-8-21-66-28-30-68(31-29-66)45-11-9-10-42-53(45)56(78)72(55(42)77)46-13-14-50(73)64-54(46)76/h9-11,32-34,39-40,46H,3-8,12-31,35-38H2,1-2H3,(H,65,74)(H,61,62,63)(H,64,73,76)
• InChIKey: ZSINCEOAIPRZTH-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 186.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.34
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', '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 4-[4-[9-[4-[[[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]amino]methyl]piperidin-1-yl]-9-oxononyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[4-[9-[4-[[[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]amino]methyl]piperidin-1-yl]-9-oxononyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175963868) is 4-[4-[9-[4-[[[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]amino]methyl]piperidin-1-yl]-9-oxononyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[4-[9-[4-[[[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]amino]methyl]piperidin-1-yl]-9-oxononyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[4-[9-[4-[[[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]amino]methyl]piperidin-1-yl]-9-oxononyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCC6CCN(C(=O)CCCCCCCCN7CCN(c8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CC6)ncn5)CC4)C3)cc2F)CC1.

What is the InChIKey of 4-[4-[9-[4-[[[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]amino]methyl]piperidin-1-yl]-9-oxononyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is ZSINCEOAIPRZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H78F2N12O6/c1-57(2)17-24-67(25-18-57)36-41-32-44(60)47(33-43(41)59)71-37-51(74)65-58(38-71)19-26-69(27-20-58)49-34-48(62-39-63-49)61-35-40-15-22-70(23-16-40)52(75)12-7-5-3-4-6-8-21-66-28-30-68(31-29-66)45-11-9-10-42-53(45)56(78)72(55(42)77)46-13-14-50(73)64-54(46)76/h9-11,32-34,39-40,46H,3-8,12-31,35-38H2,1-2H3,(H,65,74)(H,61,62,63)(H,64,73,76).

What are the key properties of 4-[4-[9-[4-[[[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]amino]methyl]piperidin-1-yl]-9-oxononyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[4-[9-[4-[[[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]amino]methyl]piperidin-1-yl]-9-oxononyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1077.34 g/mol, XLogP of 5.96, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[9-[4-[[[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]amino]methyl]piperidin-1-yl]-9-oxononyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175963868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).