N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

C48H54FN11O7 — CID 164593137

About N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (PubChem CID 164593137) has the molecular formula C48H54FN11O7 and a molecular weight of 916.03 g/mol. Its IUPAC name is N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• PubChem CID: 164593137
• Molecular Formula: C48H54FN11O7
• Molecular Weight: 916.03 g/mol
• Exact Mass: 915.42
• IUPAC Name: N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide
• SMILES: C[C@@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1cccc(OCCCCCCOCCN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c1
• InChI: InChI=1S/C48H54FN11O7/c1-31(53-45(62)33-10-7-11-34(25-33)51-29-42-55-56-44(57(42)2)39-15-16-50-30-52-39)32-9-8-12-35(26-32)67-23-6-4-3-5-22-66-24-21-58-17-19-59(20-18-58)41-28-37-36(27-38(41)49)47(64)60(48(37)65)40-13-14-43(61)54-46(40)63/h7-12,15-16,25-28,30-31,40,51H,3-6,13-14,17-24,29H2,1-2H3,(H,53,62)(H,54,61,63)/t31-,40?/m1/s1
• InChIKey: GPWHUWUDBBJZCW-NAEFBPSXSA-N
• XLogP: 4.69
• TPSA: 206.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.03
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The IUPAC name of N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide (CID 164593137) is N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide.

What is the SMILES notation for N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The canonical SMILES for N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is C[C@@H](NC(=O)c1cccc(NCc2nnc(-c3ccncn3)n2C)c1)c1cccc(OCCCCCCOCCN2CCN(c3cc4c(cc3F)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c1.

What is the InChIKey of N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

The InChIKey is GPWHUWUDBBJZCW-NAEFBPSXSA-N. The full InChI is InChI=1S/C48H54FN11O7/c1-31(53-45(62)33-10-7-11-34(25-33)51-29-42-55-56-44(57(42)2)39-15-16-50-30-52-39)32-9-8-12-35(26-32)67-23-6-4-3-5-22-66-24-21-58-17-19-59(20-18-58)41-28-37-36(27-38(41)49)47(64)60(48(37)65)40-13-14-43(61)54-46(40)63/h7-12,15-16,25-28,30-31,40,51H,3-6,13-14,17-24,29H2,1-2H3,(H,53,62)(H,54,61,63)/t31-,40?/m1/s1.

What are the key properties of N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide?

N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide has a molecular weight of 916.03 g/mol, XLogP of 4.69, 20 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]hexoxy]phenyl]ethyl]-3-[(4-methyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide is sourced from PubChem (CID 164593137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).