3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione

C47H52BrF4N10O5P — CID 171586499

About 3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 171586499) has the molecular formula C47H52BrF4N10O5P and a molecular weight of 1023.87 g/mol. Its IUPAC name is 3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 171586499
• Molecular Formula: C47H52BrF4N10O5P
• Molecular Weight: 1023.87 g/mol
• Exact Mass: 1022.30
• IUPAC Name: 3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3cnc4ccccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)C(F)(F)CNc3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)CC2)CC1
• InChI: InChI=1S/C47H52BrF4N10O5P/c1-5-27-20-36(57-46-54-24-32(48)43(59-46)56-37-25-53-35-9-7-6-8-30(35)42(37)68(3,4)66)39(67-2)23-38(27)61-14-12-29(13-15-61)60-16-18-62(19-17-60)45(65)47(51,52)26-55-28-21-33(49)41(34(50)22-28)31-10-11-40(63)58-44(31)64/h6-9,20-25,29,31,55H,5,10-19,26H2,1-4H3,(H,58,63,64)(H2,54,56,57,59)
• InChIKey: IASJBDDQPFDNTP-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 174.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.87
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	4
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-[[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione (CID 171586499) is 3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3cnc4ccccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)C(F)(F)CNc3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)CC2)CC1.

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

The InChIKey is IASJBDDQPFDNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52BrF4N10O5P/c1-5-27-20-36(57-46-54-24-32(48)43(59-46)56-37-25-53-35-9-7-6-8-30(35)42(37)68(3,4)66)39(67-2)23-38(27)61-14-12-29(13-15-61)60-16-18-62(19-17-60)45(65)47(51,52)26-55-28-21-33(49)41(34(50)22-28)31-10-11-40(63)58-44(31)64/h6-9,20-25,29,31,55H,5,10-19,26H2,1-4H3,(H,58,63,64)(H2,54,56,57,59).

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

3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 1023.87 g/mol, XLogP of 7.75, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2,2-difluoro-3-oxopropyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 171586499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).