3-[4-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione

C48H57BrN11O5P — CID 166947210

About 3-[4-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 166947210) has the molecular formula C48H57BrN11O5P and a molecular weight of 978.93 g/mol. Its IUPAC name is 3-[4-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 166947210
• Molecular Formula: C48H57BrN11O5P
• Molecular Weight: 978.93 g/mol
• Exact Mass: 977.35
• IUPAC Name: 3-[4-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)[C@H]3CCN(c4ccc(C5CCC(=O)NC5=O)cc4)C3)CC2)CC1
• InChI: InChI=1S/C48H57BrN11O5P/c1-5-30-26-39(54-48-52-28-36(49)45(56-48)53-38-12-11-37-43(51-18-17-50-37)44(38)66(3,4)64)41(65-2)27-40(30)58-20-15-34(16-21-58)57-22-24-59(25-23-57)47(63)32-14-19-60(29-32)33-8-6-31(7-9-33)35-10-13-42(61)55-46(35)62/h6-9,11-12,17-18,26-28,32,34-35H,5,10,13-16,19-25,29H2,1-4H3,(H,55,61,62)(H2,52,53,54,56)/t32-,35?/m0/s1
• InChIKey: CFKXVWCPTHQSMA-GYXLRUHFSA-N
• XLogP: 6.65
• TPSA: 178.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.93
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione (CID 166947210) is 3-[4-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)[C@H]3CCN(c4ccc(C5CCC(=O)NC5=O)cc4)C3)CC2)CC1.

What is the InChIKey of 3-[4-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is CFKXVWCPTHQSMA-GYXLRUHFSA-N. The full InChI is InChI=1S/C48H57BrN11O5P/c1-5-30-26-39(54-48-52-28-36(49)45(56-48)53-38-12-11-37-43(51-18-17-50-37)44(38)66(3,4)64)41(65-2)27-40(30)58-20-15-34(16-21-58)57-22-24-59(25-23-57)47(63)32-14-19-60(29-32)33-8-6-31(7-9-33)35-10-13-42(61)55-46(35)62/h6-9,11-12,17-18,26-28,32,34-35H,5,10,13-16,19-25,29H2,1-4H3,(H,55,61,62)(H2,52,53,54,56)/t32-,35?/m0/s1.

What are the key properties of 3-[4-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione?

3-[4-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 978.93 g/mol, XLogP of 6.65, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3S)-3-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphorylquinoxalin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 166947210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).