3-[4-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C53H65F2N10O5P — CID 166948060

About 3-[4-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 166948060) has the molecular formula C53H65F2N10O5P and a molecular weight of 991.14 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 166948060
• Molecular Formula: C53H65F2N10O5P
• Molecular Weight: 991.14 g/mol
• Exact Mass: 990.48
• IUPAC Name: 3-[4-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(C)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCC3CCN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)CC3)C(=O)C2)CC1
• InChI: InChI=1S/C53H65F2N10O5P/c1-7-35-26-44(59-53-56-30-32(2)51(61-53)58-43-12-11-42-38(9-8-33(3)57-42)50(43)71(5,6)69)46(70-4)29-45(35)63-22-17-36(18-23-63)65-25-24-64(48(67)31-65)21-16-34-14-19-62(20-15-34)37-27-40(54)49(41(55)28-37)39-10-13-47(66)60-52(39)68/h8-9,11-12,26-30,34,36,39H,7,10,13-25,31H2,1-6H3,(H,60,66,68)(H2,56,58,59,61)
• InChIKey: XAMMHYRJZQSIPU-UHFFFAOYSA-N
• XLogP: 8.17
• TPSA: 165.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.14
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 166948060) is 3-[4-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1cc(Nc2ncc(C)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCC3CCN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)CC3)C(=O)C2)CC1.

What is the InChIKey of 3-[4-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is XAMMHYRJZQSIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H65F2N10O5P/c1-7-35-26-44(59-53-56-30-32(2)51(61-53)58-43-12-11-42-38(9-8-33(3)57-42)50(43)71(5,6)69)46(70-4)29-45(35)63-22-17-36(18-23-63)65-25-24-64(48(67)31-65)21-16-34-14-19-62(20-15-34)37-27-40(54)49(41(55)28-37)39-10-13-47(66)60-52(39)68/h8-9,11-12,26-30,34,36,39H,7,10,13-25,31H2,1-6H3,(H,60,66,68)(H2,56,58,59,61).

What are the key properties of 3-[4-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

3-[4-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 991.14 g/mol, XLogP of 8.17, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-[1-[4-[[4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]-5-methylpyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 166948060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).