4-[8-[5-[[[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]-1,2-dihydrotriazol-3-yl]octylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C50H65F2N13O5 — CID 177194638

About 4-[8-[5-[[[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]-1,2-dihydrotriazol-3-yl]octylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[8-[5-[[[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]-1,2-dihydrotriazol-3-yl]octylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 177194638) has the molecular formula C50H65F2N13O5 and a molecular weight of 966.15 g/mol. Its IUPAC name is 4-[8-[5-[[[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]-1,2-dihydrotriazol-3-yl]octylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[8-[5-[[[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]-1,2-dihydrotriazol-3-yl]octylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 177194638
• Molecular Formula: C50H65F2N13O5
• Molecular Weight: 966.15 g/mol
• Exact Mass: 965.52
• IUPAC Name: 4-[8-[5-[[[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]-1,2-dihydrotriazol-3-yl]octylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCC6=CN(CCCCCCCCNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)NN6)ncn5)CC4)C3)cc2F)CC1
• InChI: InChI=1S/C50H65F2N13O5/c1-49(2)14-20-61(21-15-49)28-33-24-37(52)40(25-36(33)51)63-30-44(67)58-50(31-63)16-22-62(23-17-50)42-26-41(55-32-56-42)54-27-34-29-64(60-59-34)19-8-6-4-3-5-7-18-53-38-11-9-10-35-45(38)48(70)65(47(35)69)39-12-13-43(66)57-46(39)68/h9-11,24-26,29,32,39,53,59-60H,3-8,12-23,27-28,30-31H2,1-2H3,(H,58,67)(H,54,55,56)(H,57,66,68)
• InChIKey: COAGHWOJBIQGSE-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 199.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.15
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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-[8-[5-[[[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]-1,2-dihydrotriazol-3-yl]octylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[8-[5-[[[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]-1,2-dihydrotriazol-3-yl]octylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 177194638) is 4-[8-[5-[[[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]-1,2-dihydrotriazol-3-yl]octylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[8-[5-[[[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]-1,2-dihydrotriazol-3-yl]octylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[8-[5-[[[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]-1,2-dihydrotriazol-3-yl]octylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCC6=CN(CCCCCCCCNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)NN6)ncn5)CC4)C3)cc2F)CC1.

What is the InChIKey of 4-[8-[5-[[[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]-1,2-dihydrotriazol-3-yl]octylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is COAGHWOJBIQGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65F2N13O5/c1-49(2)14-20-61(21-15-49)28-33-24-37(52)40(25-36(33)51)63-30-44(67)58-50(31-63)16-22-62(23-17-50)42-26-41(55-32-56-42)54-27-34-29-64(60-59-34)19-8-6-4-3-5-7-18-53-38-11-9-10-35-45(38)48(70)65(47(35)69)39-12-13-43(66)57-46(39)68/h9-11,24-26,29,32,39,53,59-60H,3-8,12-23,27-28,30-31H2,1-2H3,(H,58,67)(H,54,55,56)(H,57,66,68).

What are the key properties of 4-[8-[5-[[[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]-1,2-dihydrotriazol-3-yl]octylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[8-[5-[[[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]-1,2-dihydrotriazol-3-yl]octylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 966.15 g/mol, XLogP of 4.78, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[5-[[[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]-1,2-dihydrotriazol-3-yl]octylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 177194638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).