(3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-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

C52H62BrF2N10O5P — CID 166945946

About (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-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-methylquinolin-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 166945946) has the molecular formula C52H62BrF2N10O5P and a molecular weight of 1056.01 g/mol. Its IUPAC name is (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-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-methylquinolin-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: 166945946
• Molecular Formula: C52H62BrF2N10O5P
• Molecular Weight: 1056.01 g/mol
• Exact Mass: 1054.38
• IUPAC Name: (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-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: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)[C@H]3CN(c4cc(F)c([C@H]5CCC(=O)NC5=O)c(F)c4)CC3(C)C)CC2)CC1
• InChI: InChI=1S/C52H62BrF2N10O5P/c1-8-31-23-42(59-51-56-27-37(53)48(61-51)58-41-13-12-40-34(10-9-30(2)57-40)47(41)71(6,7)69)44(70-5)26-43(31)63-17-15-32(16-18-63)62-19-21-64(22-20-62)50(68)36-28-65(29-52(36,3)4)33-24-38(54)46(39(55)25-33)35-11-14-45(66)60-49(35)67/h9-10,12-13,23-27,32,35-36H,8,11,14-22,28-29H2,1-7H3,(H,60,66,67)(H2,56,58,59,61)/t35-,36-/m1/s1
• InChIKey: GTPQDDRJZAUTQJ-LQFQNGICSA-N
• XLogP: 8.48
• TPSA: 165.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.01
LogP ≤ 5	8.48
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-methylquinolin-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-methylquinolin-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 166945946) is (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-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-methylquinolin-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-methylquinolin-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 CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)[C@H]3CN(c4cc(F)c([C@H]5CCC(=O)NC5=O)c(F)c4)CC3(C)C)CC2)CC1.

What is the InChIKey of (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-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 GTPQDDRJZAUTQJ-LQFQNGICSA-N. The full InChI is InChI=1S/C52H62BrF2N10O5P/c1-8-31-23-42(59-51-56-27-37(53)48(61-51)58-41-13-12-40-34(10-9-30(2)57-40)47(41)71(6,7)69)44(70-5)26-43(31)63-17-15-32(16-18-63)62-19-21-64(22-20-62)50(68)36-28-65(29-52(36,3)4)33-24-38(54)46(39(55)25-33)35-11-14-45(66)60-49(35)67/h9-10,12-13,23-27,32,35-36H,8,11,14-22,28-29H2,1-7H3,(H,60,66,67)(H2,56,58,59,61)/t35-,36-/m1/s1.

What are the key properties of (3R)-3-[4-[(4R)-4-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-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-methylquinolin-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 1056.01 g/mol, XLogP of 8.48, 12 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-methylquinolin-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 166945946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).