3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-7-fluoroquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-2,6-difluorophenyl]piperidine-2,6-dione

C46H50BrF3N9O5P — CID 171586579

About 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-7-fluoroquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-7-fluoroquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 171586579) has the molecular formula C46H50BrF3N9O5P and a molecular weight of 976.84 g/mol. Its IUPAC name is 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-7-fluoroquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-7-fluoroquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 171586579
• Molecular Formula: C46H50BrF3N9O5P
• Molecular Weight: 976.84 g/mol
• Exact Mass: 975.28
• IUPAC Name: 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-7-fluoroquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3cnc4cc(F)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)Cc3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)CC2)CC1
• InChI: InChI=1S/C46H50BrF3N9O5P/c1-5-27-21-36(54-46-52-24-32(47)44(56-46)53-37-25-51-35-22-28(48)6-7-30(35)43(37)65(3,4)63)39(64-2)23-38(27)58-12-10-29(11-13-58)57-14-16-59(17-15-57)41(61)20-26-18-33(49)42(34(50)19-26)31-8-9-40(60)55-45(31)62/h6-7,18-19,21-25,29,31H,5,8-17,20H2,1-4H3,(H,55,60,62)(H2,52,53,54,56)
• InChIKey: XGTYPQALYWQWNZ-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 161.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.84
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-7-fluoroquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-7-fluoroquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 171586579) is 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-7-fluoroquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-7-fluoroquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-7-fluoroquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3cnc4cc(F)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)Cc3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)CC2)CC1.

What is the InChIKey of 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-7-fluoroquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is XGTYPQALYWQWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50BrF3N9O5P/c1-5-27-21-36(54-46-52-24-32(47)44(56-46)53-37-25-51-35-22-28(48)6-7-30(35)43(37)65(3,4)63)39(64-2)23-38(27)58-12-10-29(11-13-58)57-14-16-59(17-15-57)41(61)20-26-18-33(49)42(34(50)19-26)31-8-9-40(60)55-45(31)62/h6-7,18-19,21-25,29,31H,5,8-17,20H2,1-4H3,(H,55,60,62)(H2,52,53,54,56).

What are the key properties of 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-7-fluoroquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-7-fluoroquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 976.84 g/mol, XLogP of 7.39, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphoryl-7-fluoroquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 171586579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).