3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methylindol-1-yl]piperidine-2,6-dione

C49H58BrN10O4P — CID 171586530

About 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methylindol-1-yl]piperidine-2,6-dione

3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methylindol-1-yl]piperidine-2,6-dione (PubChem CID 171586530) has the molecular formula C49H58BrN10O4P and a molecular weight of 961.95 g/mol. Its IUPAC name is 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methylindol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methylindol-1-yl]piperidine-2,6-dione
• PubChem CID: 171586530
• Molecular Formula: C49H58BrN10O4P
• Molecular Weight: 961.95 g/mol
• Exact Mass: 960.36
• IUPAC Name: 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methylindol-1-yl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3cnc4ccccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCc3cccc4c3c(C)cn4C3CCC(=O)NC3=O)CC2)CC1
• InChI: InChI=1S/C49H58BrN10O4P/c1-6-32-26-38(54-49-52-28-36(50)47(56-49)53-39-29-51-37-12-8-7-11-35(37)46(39)65(4,5)63)43(64-3)27-42(32)59-20-17-34(18-21-59)58-24-22-57(23-25-58)19-16-33-10-9-13-40-45(33)31(2)30-60(40)41-14-15-44(61)55-48(41)62/h7-13,26-30,34,41H,6,14-25H2,1-5H3,(H,55,61,62)(H2,52,53,54,56)
• InChIKey: HASMTJVWKXMFQK-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 149.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.95
LogP ≤ 5	8.16
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-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methylindol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methylindol-1-yl]piperidine-2,6-dione (CID 171586530) is 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methylindol-1-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methylindol-1-yl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3cnc4ccccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCc3cccc4c3c(C)cn4C3CCC(=O)NC3=O)CC2)CC1.

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

The InChIKey is HASMTJVWKXMFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58BrN10O4P/c1-6-32-26-38(54-49-52-28-36(50)47(56-49)53-39-29-51-37-12-8-7-11-35(37)46(39)65(4,5)63)43(64-3)27-42(32)59-20-17-34(18-21-59)58-24-22-57(23-25-58)19-16-33-10-9-13-40-45(33)31(2)30-60(40)41-14-15-44(61)55-48(41)62/h7-13,26-30,34,41H,6,14-25H2,1-5H3,(H,55,61,62)(H2,52,53,54,56).

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

3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methylindol-1-yl]piperidine-2,6-dione has a molecular weight of 961.95 g/mol, XLogP of 8.16, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[1-[4-[[5-bromo-4-[(4-dimethylphosphorylquinolin-3-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3-methylindol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 171586530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).