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

C51H62BrF2N10O4P — CID 166947295

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

3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 166947295) has the molecular formula C51H62BrF2N10O4P and a molecular weight of 1028.00 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 166947295
• Molecular Formula: C51H62BrF2N10O4P
• Molecular Weight: 1028.00 g/mol
• Exact Mass: 1026.38
• IUPAC Name: 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(N3CCN(CCC4CCN(c5cc(F)c(C6CCC(=O)NC6=O)c(F)c5)CC4)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nc(C)ccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C51H62BrF2N10O4P/c1-31-26-43(58-51-55-30-38(52)49(60-51)57-42-10-9-41-36(7-6-32(2)56-41)48(42)69(4,5)67)45(68-3)29-44(31)64-20-15-34(16-21-64)63-24-22-61(23-25-63)17-12-33-13-18-62(19-14-33)35-27-39(53)47(40(54)28-35)37-8-11-46(65)59-50(37)66/h6-7,9-10,26-30,33-34,37H,8,11-25H2,1-5H3,(H,59,65,66)(H2,55,57,58,60)
• InChIKey: XZMPKCHQZPUPEB-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 148.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1028.00
LogP ≤ 5	8.84
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 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 166947295) is 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is COc1cc(N2CCC(N3CCN(CCC4CCN(c5cc(F)c(C6CCC(=O)NC6=O)c(F)c5)CC4)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc3nc(C)ccc3c2P(C)(C)=O)n1.

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

The InChIKey is XZMPKCHQZPUPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H62BrF2N10O4P/c1-31-26-43(58-51-55-30-38(52)49(60-51)57-42-10-9-41-36(7-6-32(2)56-41)48(42)69(4,5)67)45(68-3)29-44(31)64-20-15-34(16-21-64)63-24-22-61(23-25-63)17-12-33-13-18-62(19-14-33)35-27-39(53)47(40(54)28-35)37-8-11-46(65)59-50(37)66/h6-7,9-10,26-30,33-34,37H,8,11-25H2,1-5H3,(H,59,65,66)(H2,55,57,58,60).

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

3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 1028.00 g/mol, XLogP of 8.84, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 166947295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).