3-[4-[[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione

C53H62BrF2N10O5P — CID 168874580

About 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 168874580) has the molecular formula C53H62BrF2N10O5P and a molecular weight of 1068.02 g/mol. Its IUPAC name is 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 168874580
• Molecular Formula: C53H62BrF2N10O5P
• Molecular Weight: 1068.02 g/mol
• Exact Mass: 1066.38
• IUPAC Name: 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]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)C34CCC(Nc5cc(F)c(C6CCC(=O)NC6=O)c(F)c5)(CC3)C4)CC2)CC1
• InChI: InChI=1S/C53H62BrF2N10O5P/c1-6-32-25-42(60-51-57-29-37(54)48(62-51)59-41-11-10-40-35(8-7-31(2)58-40)47(41)72(4,5)70)44(71-3)28-43(32)65-19-13-34(14-20-65)64-21-23-66(24-22-64)50(69)52-15-17-53(30-52,18-16-52)63-33-26-38(55)46(39(56)27-33)36-9-12-45(67)61-49(36)68/h7-8,10-11,25-29,34,36,63H,6,9,12-24,30H2,1-5H3,(H,61,67,68)(H2,57,59,60,62)
• InChIKey: YTEHFBYVVMEZNV-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 174.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.02
LogP ≤ 5	9.13
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-[[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione (CID 168874580) is 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]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)C34CCC(Nc5cc(F)c(C6CCC(=O)NC6=O)c(F)c5)(CC3)C4)CC2)CC1.

What is the InChIKey of 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is YTEHFBYVVMEZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62BrF2N10O5P/c1-6-32-25-42(60-51-57-29-37(54)48(62-51)59-41-11-10-40-35(8-7-31(2)58-40)47(41)72(4,5)70)44(71-3)28-43(32)65-19-13-34(14-20-65)64-21-23-66(24-22-64)50(69)52-15-17-53(30-52,18-16-52)63-33-26-38(55)46(39(56)27-33)36-9-12-45(67)61-49(36)68/h7-8,10-11,25-29,34,36,63H,6,9,12-24,30H2,1-5H3,(H,61,67,68)(H2,57,59,60,62).

What are the key properties of 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione?

3-[4-[[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 1068.02 g/mol, XLogP of 9.13, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-1-bicyclo[2.2.1]heptanyl]amino]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 168874580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).