3-[5-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-1-oxophthalazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-ethyl-7-fluoro-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C57H75FN13O6P — CID 163661134

About 3-[5-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-1-oxophthalazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-ethyl-7-fluoro-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-1-oxophthalazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-ethyl-7-fluoro-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 163661134) has the molecular formula C57H75FN13O6P and a molecular weight of 1088.28 g/mol. Its IUPAC name is 3-[5-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-1-oxophthalazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-ethyl-7-fluoro-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-1-oxophthalazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-ethyl-7-fluoro-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 163661134
• Molecular Formula: C57H75FN13O6P
• Molecular Weight: 1088.28 g/mol
• Exact Mass: 1087.57
• IUPAC Name: 3-[5-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-1-oxophthalazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-ethyl-7-fluoro-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: CCOc1cc(N2CCC(N3CCN(CCC4CCN(c5cc(F)c6c(c5)n(CC)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)CC2)c(CC)cc1Nc1ncc(C)c(Nc2ccc3c(=O)n(CC)ncc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C57H75FN13O6P/c1-8-38-30-45(62-56-59-34-36(5)53(64-56)61-44-13-12-41-42(52(44)78(6,7)76)35-60-70(10-3)55(41)74)49(77-11-4)33-47(38)68-24-19-39(20-25-68)67-28-26-65(27-29-67)21-16-37-17-22-66(23-18-37)40-31-43(58)51-48(32-40)69(9-2)57(75)71(51)46-14-15-50(72)63-54(46)73/h12-13,30-35,37,39,46H,8-11,14-29H2,1-7H3,(H,63,72,73)(H2,59,61,62,64)
• InChIKey: IULXPQRUDCMRLY-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 197.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.28
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-1-oxophthalazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-ethyl-7-fluoro-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-1-oxophthalazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-ethyl-7-fluoro-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 163661134) is 3-[5-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-1-oxophthalazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-ethyl-7-fluoro-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-1-oxophthalazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-ethyl-7-fluoro-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-1-oxophthalazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-ethyl-7-fluoro-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is CCOc1cc(N2CCC(N3CCN(CCC4CCN(c5cc(F)c6c(c5)n(CC)c(=O)n6C5CCC(=O)NC5=O)CC4)CC3)CC2)c(CC)cc1Nc1ncc(C)c(Nc2ccc3c(=O)n(CC)ncc3c2P(C)(C)=O)n1.

What is the InChIKey of 3-[5-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-1-oxophthalazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-ethyl-7-fluoro-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is IULXPQRUDCMRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H75FN13O6P/c1-8-38-30-45(62-56-59-34-36(5)53(64-56)61-44-13-12-41-42(52(44)78(6,7)76)35-60-70(10-3)55(41)74)49(77-11-4)33-47(38)68-24-19-39(20-25-68)67-28-26-65(27-29-67)21-16-37-17-22-66(23-18-37)40-31-43(58)51-48(32-40)69(9-2)57(75)71(51)46-14-15-50(72)63-54(46)73/h12-13,30-35,37,39,46H,8-11,14-29H2,1-7H3,(H,63,72,73)(H2,59,61,62,64).

What are the key properties of 3-[5-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-1-oxophthalazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-ethyl-7-fluoro-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-1-oxophthalazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-ethyl-7-fluoro-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 1088.28 g/mol, XLogP of 7.36, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-ethyl-1-oxophthalazin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-3-ethyl-7-fluoro-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 163661134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).