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]ethyl]indazol-1-yl]piperidine-2,6-dione

C48H57BrN11O4P — CID 170137170

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]ethyl]indazol-1-yl]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]ethyl]indazol-1-yl]piperidine-2,6-dione (PubChem CID 170137170) has the molecular formula C48H57BrN11O4P and a molecular weight of 962.93 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]ethyl]indazol-1-yl]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]ethyl]indazol-1-yl]piperidine-2,6-dione
• PubChem CID: 170137170
• Molecular Formula: C48H57BrN11O4P
• Molecular Weight: 962.93 g/mol
• Exact Mass: 961.35
• 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]ethyl]indazol-1-yl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCc3cccc4c3cnn4C3CCC(=O)NC3=O)CC2)CC1
• InChI: InChI=1S/C48H57BrN11O4P/c1-6-31-26-39(54-48-50-29-36(49)46(56-48)53-38-13-12-37-34(11-10-30(2)52-37)45(38)65(4,5)63)43(64-3)27-42(31)59-20-17-33(18-21-59)58-24-22-57(23-25-58)19-16-32-8-7-9-40-35(32)28-51-60(40)41-14-15-44(61)55-47(41)62/h7-13,26-29,33,41H,6,14-25H2,1-5H3,(H,55,61,62)(H2,50,53,54,56)
• InChIKey: ZETYQYXZUCGFIK-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 162.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.93
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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]ethyl]indazol-1-yl]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]ethyl]indazol-1-yl]piperidine-2,6-dione (CID 170137170) 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]ethyl]indazol-1-yl]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]ethyl]indazol-1-yl]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]ethyl]indazol-1-yl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCc3cccc4c3cnn4C3CCC(=O)NC3=O)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]ethyl]indazol-1-yl]piperidine-2,6-dione?

The InChIKey is ZETYQYXZUCGFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57BrN11O4P/c1-6-31-26-39(54-48-50-29-36(49)46(56-48)53-38-13-12-37-34(11-10-30(2)52-37)45(38)65(4,5)63)43(64-3)27-42(31)59-20-17-33(18-21-59)58-24-22-57(23-25-58)19-16-32-8-7-9-40-35(32)28-51-60(40)41-14-15-44(61)55-47(41)62/h7-13,26-29,33,41H,6,14-25H2,1-5H3,(H,55,61,62)(H2,50,53,54,56).

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]ethyl]indazol-1-yl]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]ethyl]indazol-1-yl]piperidine-2,6-dione has a molecular weight of 962.93 g/mol, XLogP of 7.56, 13 rotatable bonds, 3 hydrogen bond donors, and 14 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]ethyl]indazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170137170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).