3-[6-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione

C52H61BrN11O6P — CID 171586514

About 3-[6-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione

3-[6-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione (PubChem CID 171586514) has the molecular formula C52H61BrN11O6P and a molecular weight of 1047.01 g/mol. Its IUPAC name is 3-[6-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione
• PubChem CID: 171586514
• Molecular Formula: C52H61BrN11O6P
• Molecular Weight: 1047.01 g/mol
• Exact Mass: 1045.37
• IUPAC Name: 3-[6-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3cnc4ccccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)C3CN(c4ccc5c(c4)N(C4CCC(=O)NC4=O)C(=O)C5(C)C)C3)CC2)CC1
• InChI: InChI=1S/C52H61BrN11O6P/c1-7-31-24-39(57-51-55-27-37(53)47(59-51)56-40-28-54-38-11-9-8-10-35(38)46(40)71(5,6)69)44(70-4)26-42(31)61-18-16-33(17-19-61)60-20-22-62(23-21-60)49(67)32-29-63(30-32)34-12-13-36-43(25-34)64(50(68)52(36,2)3)41-14-15-45(65)58-48(41)66/h8-13,24-28,32-33,41H,7,14-23,29-30H2,1-6H3,(H,58,65,66)(H2,55,56,57,59)
• InChIKey: JMYDNZDHOKJYCV-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 185.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.01
LogP ≤ 5	6.77
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-[6-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione (CID 171586514) is 3-[6-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3cnc4ccccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)C3CN(c4ccc5c(c4)N(C4CCC(=O)NC4=O)C(=O)C5(C)C)C3)CC2)CC1.

What is the InChIKey of 3-[6-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?

The InChIKey is JMYDNZDHOKJYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61BrN11O6P/c1-7-31-24-39(57-51-55-27-37(53)47(59-51)56-40-28-54-38-11-9-8-10-35(38)46(40)71(5,6)69)44(70-4)26-42(31)61-18-16-33(17-19-61)60-20-22-62(23-21-60)49(67)32-29-63(30-32)34-12-13-36-43(25-34)64(50(68)52(36,2)3)41-14-15-45(65)58-48(41)66/h8-13,24-28,32-33,41H,7,14-23,29-30H2,1-6H3,(H,58,65,66)(H2,55,56,57,59).

What are the key properties of 3-[6-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?

3-[6-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione has a molecular weight of 1047.01 g/mol, XLogP of 6.77, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]azetidin-1-yl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 171586514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).