(3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoro-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C50H57BrF3N10O5P — CID 166947764

About (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoro-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

(3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoro-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 166947764) has the molecular formula C50H57BrF3N10O5P and a molecular weight of 1045.94 g/mol. Its IUPAC name is (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoro-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoro-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 166947764
• Molecular Formula: C50H57BrF3N10O5P
• Molecular Weight: 1045.94 g/mol
• Exact Mass: 1044.34
• IUPAC Name: (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoro-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)c(F)cc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)[C@@H]3CCN(c4cc(F)c([C@H]5CCC(=O)NC5=O)c(F)c4)C3)CC2)CC1
• InChI: InChI=1S/C50H57BrF3N10O5P/c1-6-29-21-41(58-50-55-26-35(51)47(60-50)57-40-9-8-39-34(46(40)70(4,5)68)24-36(52)28(2)56-39)43(69-3)25-42(29)62-15-12-31(13-16-62)61-17-19-63(20-18-61)49(67)30-11-14-64(27-30)32-22-37(53)45(38(54)23-32)33-7-10-44(65)59-48(33)66/h8-9,21-26,30-31,33H,6-7,10-20,27H2,1-5H3,(H,59,65,66)(H2,55,57,58,60)/t30-,33-/m1/s1
• InChIKey: ANLRJTJBVFFPCC-LXANVCGNSA-N
• XLogP: 7.98
• TPSA: 165.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.94
LogP ≤ 5	7.98
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 (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoro-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoro-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 166947764) is (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoro-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

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

The canonical SMILES for (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoro-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)c(F)cc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)[C@@H]3CCN(c4cc(F)c([C@H]5CCC(=O)NC5=O)c(F)c4)C3)CC2)CC1.

What is the InChIKey of (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoro-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is ANLRJTJBVFFPCC-LXANVCGNSA-N. The full InChI is InChI=1S/C50H57BrF3N10O5P/c1-6-29-21-41(58-50-55-26-35(51)47(60-50)57-40-9-8-39-34(46(40)70(4,5)68)24-36(52)28(2)56-39)43(69-3)25-42(29)62-15-12-31(13-16-62)61-17-19-63(20-18-61)49(67)30-11-14-64(27-30)32-22-37(53)45(38(54)23-32)33-7-10-44(65)59-48(33)66/h8-9,21-26,30-31,33H,6-7,10-20,27H2,1-5H3,(H,59,65,66)(H2,55,57,58,60)/t30-,33-/m1/s1.

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

(3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoro-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 1045.94 g/mol, XLogP of 7.98, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-3-fluoro-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 166947764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).