3-[7-[(3R)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

C51H63BrN11O6P — CID 166948268

About 3-[7-[(3R)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione

3-[7-[(3R)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (PubChem CID 166948268) has the molecular formula C51H63BrN11O6P and a molecular weight of 1037.01 g/mol. Its IUPAC name is 3-[7-[(3R)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[(3R)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• PubChem CID: 166948268
• Molecular Formula: C51H63BrN11O6P
• Molecular Weight: 1037.01 g/mol
• Exact Mass: 1035.39
• IUPAC Name: 3-[7-[(3R)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione
• SMILES: CCOc1cc(N2CCC(NCCNC[C@H]3CCN(c4cccc5c4oc(=O)n5C4CCC(=O)NC4=O)C3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C51H63BrN11O6P/c1-6-32-26-39(58-50-55-29-36(52)48(60-50)57-38-15-14-37-35(47(38)70(4,5)67)13-12-33(7-2)56-37)44(68-8-3)27-43(32)61-24-19-34(20-25-61)54-22-21-53-28-31-18-23-62(30-31)40-10-9-11-41-46(40)69-51(66)63(41)42-16-17-45(64)59-49(42)65/h9-15,26-27,29,31,34,42,53-54H,6-8,16-25,28,30H2,1-5H3,(H,59,64,65)(H2,55,57,58,60)/t31-,42?/m1/s1
• InChIKey: QAOWWKRQLLOYLG-RQHHONSGSA-N
• XLogP: 7.61
• TPSA: 200.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.01
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[7-[(3R)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[(3R)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione (CID 166948268) is 3-[7-[(3R)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[(3R)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[(3R)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is CCOc1cc(N2CCC(NCCNC[C@H]3CCN(c4cccc5c4oc(=O)n5C4CCC(=O)NC4=O)C3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P(C)(C)=O)n1.

What is the InChIKey of 3-[7-[(3R)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

The InChIKey is QAOWWKRQLLOYLG-RQHHONSGSA-N. The full InChI is InChI=1S/C51H63BrN11O6P/c1-6-32-26-39(58-50-55-29-36(52)48(60-50)57-38-15-14-37-35(47(38)70(4,5)67)13-12-33(7-2)56-37)44(68-8-3)27-43(32)61-24-19-34(20-25-61)54-22-21-53-28-31-18-23-62(30-31)40-10-9-11-41-46(40)69-51(66)63(41)42-16-17-45(64)59-49(42)65/h9-15,26-27,29,31,34,42,53-54H,6-8,16-25,28,30H2,1-5H3,(H,59,64,65)(H2,55,57,58,60)/t31-,42?/m1/s1.

What are the key properties of 3-[7-[(3R)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione?

3-[7-[(3R)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione has a molecular weight of 1037.01 g/mol, XLogP of 7.61, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(3R)-3-[[2-[[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]amino]ethylamino]methyl]pyrrolidin-1-yl]-2-oxo-1,3-benzoxazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 166948268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).