3-[6-[4-[[1-[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]butanoyl]piperidin-4-yl]methylamino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C53H72F2N12O5 — CID 177194784

About 3-[6-[4-[[1-[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]butanoyl]piperidin-4-yl]methylamino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[1-[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]butanoyl]piperidin-4-yl]methylamino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 177194784) has the molecular formula C53H72F2N12O5 and a molecular weight of 995.23 g/mol. Its IUPAC name is 3-[6-[4-[[1-[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]butanoyl]piperidin-4-yl]methylamino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[1-[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]butanoyl]piperidin-4-yl]methylamino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 177194784
• Molecular Formula: C53H72F2N12O5
• Molecular Weight: 995.23 g/mol
• Exact Mass: 994.57
• IUPAC Name: 3-[6-[4-[[1-[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]butanoyl]piperidin-4-yl]methylamino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCCCC(=O)N6CCC(CNCCCCNc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)ncn5)CC4)C3)cc2F)CC1
• InChI: InChI=1S/C53H72F2N12O5/c1-52(2)13-22-63(23-14-52)31-38-27-42(55)44(28-41(38)54)66-33-48(69)62-53(34-66)15-24-64(25-16-53)46-29-45(59-35-60-46)58-19-5-6-49(70)65-20-11-36(12-21-65)30-56-17-3-4-18-57-39-7-8-40-37(26-39)32-67(51(40)72)43-9-10-47(68)61-50(43)71/h7-8,26-29,35-36,43,56-57H,3-6,9-25,30-34H2,1-2H3,(H,62,69)(H,58,59,60)(H,61,68,71)
• InChIKey: QOCOHAICHAEKEK-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 187.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.23
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 3-[6-[4-[[1-[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]butanoyl]piperidin-4-yl]methylamino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[1-[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]butanoyl]piperidin-4-yl]methylamino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 177194784) is 3-[6-[4-[[1-[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]butanoyl]piperidin-4-yl]methylamino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[1-[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]butanoyl]piperidin-4-yl]methylamino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[1-[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]butanoyl]piperidin-4-yl]methylamino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCCCC(=O)N6CCC(CNCCCCNc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)CC6)ncn5)CC4)C3)cc2F)CC1.

What is the InChIKey of 3-[6-[4-[[1-[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]butanoyl]piperidin-4-yl]methylamino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QOCOHAICHAEKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H72F2N12O5/c1-52(2)13-22-63(23-14-52)31-38-27-42(55)44(28-41(38)54)66-33-48(69)62-53(34-66)15-24-64(25-16-53)46-29-45(59-35-60-46)58-19-5-6-49(70)65-20-11-36(12-21-65)30-56-17-3-4-18-57-39-7-8-40-37(26-39)32-67(51(40)72)43-9-10-47(68)61-50(43)71/h7-8,26-29,35-36,43,56-57H,3-6,9-25,30-34H2,1-2H3,(H,62,69)(H,58,59,60)(H,61,68,71).

What are the key properties of 3-[6-[4-[[1-[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]butanoyl]piperidin-4-yl]methylamino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[1-[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]butanoyl]piperidin-4-yl]methylamino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 995.23 g/mol, XLogP of 5.03, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[1-[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]butanoyl]piperidin-4-yl]methylamino]butylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 177194784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).