(3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C53H64BrF2N10O5P — CID 166946075

About (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

(3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 166946075) has the molecular formula C53H64BrF2N10O5P and a molecular weight of 1070.03 g/mol. Its IUPAC name is (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 166946075
• Molecular Formula: C53H64BrF2N10O5P
• Molecular Weight: 1070.03 g/mol
• Exact Mass: 1068.40
• IUPAC Name: (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1ccc2c(P(C)(C)=O)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(C(=O)[C@H]7CN(c8cc(F)c([C@H]9CCC(=O)NC9=O)c(F)c8)CC7(C)C)CC6)CC5)cc4OC)ncc3Br)ccc2n1
• InChI: InChI=1S/C53H64BrF2N10O5P/c1-8-31-24-43(60-52-57-28-38(54)49(62-52)59-42-14-13-41-35(48(42)72(6,7)70)11-10-32(9-2)58-41)45(71-5)27-44(31)64-18-16-33(17-19-64)63-20-22-65(23-21-63)51(69)37-29-66(30-53(37,3)4)34-25-39(55)47(40(56)26-34)36-12-15-46(67)61-50(36)68/h10-11,13-14,24-28,33,36-37H,8-9,12,15-23,29-30H2,1-7H3,(H,61,67,68)(H2,57,59,60,62)/t36-,37-/m1/s1
• InChIKey: RTXLADCHHZSMOG-FZNHDDJXSA-N
• XLogP: 8.73
• TPSA: 165.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.03
LogP ≤ 5	8.73
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 (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 166946075) is (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1ccc2c(P(C)(C)=O)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(C(=O)[C@H]7CN(c8cc(F)c([C@H]9CCC(=O)NC9=O)c(F)c8)CC7(C)C)CC6)CC5)cc4OC)ncc3Br)ccc2n1.

What is the InChIKey of (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is RTXLADCHHZSMOG-FZNHDDJXSA-N. The full InChI is InChI=1S/C53H64BrF2N10O5P/c1-8-31-24-43(60-52-57-28-38(54)49(62-52)59-42-14-13-41-35(48(42)72(6,7)70)11-10-32(9-2)58-41)45(71-5)27-44(31)64-18-16-33(17-19-64)63-20-22-65(23-21-63)51(69)37-29-66(30-53(37,3)4)34-25-39(55)47(40(56)26-34)36-12-15-46(67)61-50(36)68/h10-11,13-14,24-28,33,36-37H,8-9,12,15-23,29-30H2,1-7H3,(H,61,67,68)(H2,57,59,60,62)/t36-,37-/m1/s1.

What are the key properties of (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

(3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 1070.03 g/mol, XLogP of 8.73, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]-3,3-dimethylpyrrolidin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 166946075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).