5-[3-[(5R)-2-[3-[[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]propyl]-2,7-diazaspiro[4.4]nonan-7-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C52H68F2N12O5 — CID 174279498

About 5-[3-[(5R)-2-[3-[[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]propyl]-2,7-diazaspiro[4.4]nonan-7-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[(5R)-2-[3-[[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]propyl]-2,7-diazaspiro[4.4]nonan-7-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 174279498) has the molecular formula C52H68F2N12O5 and a molecular weight of 979.19 g/mol. Its IUPAC name is 5-[3-[(5R)-2-[3-[[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]propyl]-2,7-diazaspiro[4.4]nonan-7-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[(5R)-2-[3-[[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]propyl]-2,7-diazaspiro[4.4]nonan-7-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 174279498
• Molecular Formula: C52H68F2N12O5
• Molecular Weight: 979.19 g/mol
• Exact Mass: 978.54
• IUPAC Name: 5-[3-[(5R)-2-[3-[[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]propyl]-2,7-diazaspiro[4.4]nonan-7-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCCCN6CC[C@@]7(CCN(CCCNc8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)C6)ncn5)CC4)C3)cc2F)CC1
• InChI: InChI=1S/C52H68F2N12O5/c1-50(2)9-19-61(20-10-50)29-35-25-40(54)42(27-39(35)53)65-30-46(68)60-52(33-65)13-23-64(24-14-52)44-28-43(57-34-58-44)56-16-4-18-63-22-12-51(32-63)11-21-62(31-51)17-3-15-55-36-5-6-37-38(26-36)49(71)66(48(37)70)41-7-8-45(67)59-47(41)69/h5-6,25-28,34,41,55H,3-4,7-24,29-33H2,1-2H3,(H,60,68)(H,56,57,58)(H,59,67,69)/t41?,51-/m1/s1
• InChIKey: GCVLVZNHQBIMRA-MAWXKSMKSA-N
• XLogP: 4.46
• TPSA: 178.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.19
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
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 5-[3-[(5R)-2-[3-[[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]propyl]-2,7-diazaspiro[4.4]nonan-7-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[(5R)-2-[3-[[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]propyl]-2,7-diazaspiro[4.4]nonan-7-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 174279498) is 5-[3-[(5R)-2-[3-[[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]propyl]-2,7-diazaspiro[4.4]nonan-7-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[(5R)-2-[3-[[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]propyl]-2,7-diazaspiro[4.4]nonan-7-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[(5R)-2-[3-[[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]propyl]-2,7-diazaspiro[4.4]nonan-7-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC1(C)CCN(Cc2cc(F)c(N3CC(=O)NC4(CCN(c5cc(NCCCN6CC[C@@]7(CCN(CCCNc8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)C7)C6)ncn5)CC4)C3)cc2F)CC1.

What is the InChIKey of 5-[3-[(5R)-2-[3-[[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]propyl]-2,7-diazaspiro[4.4]nonan-7-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is GCVLVZNHQBIMRA-MAWXKSMKSA-N. The full InChI is InChI=1S/C52H68F2N12O5/c1-50(2)9-19-61(20-10-50)29-35-25-40(54)42(27-39(35)53)65-30-46(68)60-52(33-65)13-23-64(24-14-52)44-28-43(57-34-58-44)56-16-4-18-63-22-12-51(32-63)11-21-62(31-51)17-3-15-55-36-5-6-37-38(26-36)49(71)66(48(37)70)41-7-8-45(67)59-47(41)69/h5-6,25-28,34,41,55H,3-4,7-24,29-33H2,1-2H3,(H,60,68)(H,56,57,58)(H,59,67,69)/t41?,51-/m1/s1.

What are the key properties of 5-[3-[(5R)-2-[3-[[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]propyl]-2,7-diazaspiro[4.4]nonan-7-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[(5R)-2-[3-[[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]propyl]-2,7-diazaspiro[4.4]nonan-7-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 979.19 g/mol, XLogP of 4.46, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(5R)-2-[3-[[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]propyl]-2,7-diazaspiro[4.4]nonan-7-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 174279498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).