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

C47H54BrF2N10O5P — CID 166947822

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

3-[4-[[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 166947822) has the molecular formula C47H54BrF2N10O5P and a molecular weight of 987.89 g/mol. Its IUPAC name is 3-[4-[[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 166947822
• Molecular Formula: C47H54BrF2N10O5P
• Molecular Weight: 987.89 g/mol
• Exact Mass: 986.32
• IUPAC Name: 3-[4-[[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)CNc3cc(F)c(C4CCC(=O)NC4=O)c(F)c3)CC2)CC1
• InChI: InChI=1S/C47H54BrF2N10O5P/c1-6-28-21-38(55-47-52-25-33(48)45(57-47)54-37-11-10-36-31(8-7-27(2)53-36)44(37)66(4,5)64)40(65-3)24-39(28)59-15-13-30(14-16-59)58-17-19-60(20-18-58)42(62)26-51-29-22-34(49)43(35(50)23-29)32-9-12-41(61)56-46(32)63/h7-8,10-11,21-25,30,32,51H,6,9,12-20,26H2,1-5H3,(H,56,61,63)(H2,52,54,55,57)
• InChIKey: YWPYWVSVEYSMSE-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 174.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	987.89
LogP ≤ 5	7.43
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-[[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione (CID 166947822) is 3-[4-[[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)CNc3cc(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-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is YWPYWVSVEYSMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54BrF2N10O5P/c1-6-28-21-38(55-47-52-25-33(48)45(57-47)54-37-11-10-36-31(8-7-27(2)53-36)44(37)66(4,5)64)40(65-3)24-39(28)59-15-13-30(14-16-59)58-17-19-60(20-18-58)42(62)26-51-29-22-34(49)43(35(50)23-29)32-9-12-41(61)56-46(32)63/h7-8,10-11,21-25,30,32,51H,6,9,12-20,26H2,1-5H3,(H,56,61,63)(H2,52,54,55,57).

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

3-[4-[[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 987.89 g/mol, XLogP of 7.43, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 166947822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).