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

C49H57BrF2N9O4P — CID 167264529

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

(3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 167264529) has the molecular formula C49H57BrF2N9O4P and a molecular weight of 984.93 g/mol. Its IUPAC name is (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 167264529
• Molecular Formula: C49H57BrF2N9O4P
• Molecular Weight: 984.93 g/mol
• Exact Mass: 983.34
• IUPAC Name: (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC2CC2)cc1N1CCC(N2CCN(CCc3cc(F)c([C@H]4CCC(=O)NC4=O)c(F)c3)CC2)CC1
• InChI: InChI=1S/C49H57BrF2N9O4P/c1-5-31-26-41(56-49-53-28-36(50)47(58-49)55-40-12-11-39-34(9-6-29(2)54-39)46(40)66(3,4)64)43(65-33-7-8-33)27-42(31)61-18-15-32(16-19-61)60-22-20-59(21-23-60)17-14-30-24-37(51)45(38(52)25-30)35-10-13-44(62)57-48(35)63/h6,9,11-12,24-28,32-33,35H,5,7-8,10,13-23H2,1-4H3,(H,57,62,63)(H2,53,55,56,58)/t35-/m1/s1
• InChIKey: XXVQNRUDGLBOMS-PGUFJCEWSA-N
• XLogP: 8.56
• TPSA: 144.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	984.93
LogP ≤ 5	8.56
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 (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 167264529) is (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione.

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

The canonical SMILES for (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC2CC2)cc1N1CCC(N2CCN(CCc3cc(F)c([C@H]4CCC(=O)NC4=O)c(F)c3)CC2)CC1.

What is the InChIKey of (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is XXVQNRUDGLBOMS-PGUFJCEWSA-N. The full InChI is InChI=1S/C49H57BrF2N9O4P/c1-5-31-26-41(56-49-53-28-36(50)47(58-49)55-40-12-11-39-34(9-6-29(2)54-39)46(40)66(3,4)64)43(65-33-7-8-33)27-42(31)61-18-15-32(16-19-61)60-22-20-59(21-23-60)17-14-30-24-37(51)45(38(52)25-30)35-10-13-44(62)57-48(35)63/h6,9,11-12,24-28,32-33,35H,5,7-8,10,13-23H2,1-4H3,(H,57,62,63)(H2,53,55,56,58)/t35-/m1/s1.

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

(3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 984.93 g/mol, XLogP of 8.56, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 167264529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).