3-[4-[[3-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]methylamino]-2,6-difluorophenyl]piperidine-2,6-dione

C52H64BrF2N10O4P — CID 169029233

About 3-[4-[[3-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]methylamino]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[[3-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]methylamino]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 169029233) has the molecular formula C52H64BrF2N10O4P and a molecular weight of 1042.02 g/mol. Its IUPAC name is 3-[4-[[3-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]methylamino]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[[3-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]methylamino]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 169029233
• Molecular Formula: C52H64BrF2N10O4P
• Molecular Weight: 1042.02 g/mol
• Exact Mass: 1040.40
• IUPAC Name: 3-[4-[[3-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]methylamino]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1ccc2c(P(C)(C)=O)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(CC7CC(CNc8cc(F)c(C9CCC(=O)NC9=O)c(F)c8)C7)CC6)CC5)cc4OC)ncc3Br)ccc2n1
• InChI: InChI=1S/C52H64BrF2N10O4P/c1-6-33-24-44(60-52-57-29-39(53)50(62-52)59-43-12-11-42-37(49(43)70(4,5)68)9-8-34(7-2)58-42)46(69-3)27-45(33)65-16-14-36(15-17-65)64-20-18-63(19-21-64)30-32-22-31(23-32)28-56-35-25-40(54)48(41(55)26-35)38-10-13-47(66)61-51(38)67/h8-9,11-12,24-27,29,31-32,36,38,56H,6-7,10,13-23,28,30H2,1-5H3,(H,61,66,67)(H2,57,59,60,62)
• InChIKey: HINIEHKFFFYJFB-UHFFFAOYSA-N
• XLogP: 9.18
• TPSA: 156.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.02
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	4
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-[[3-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]methylamino]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[[3-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]methylamino]-2,6-difluorophenyl]piperidine-2,6-dione (CID 169029233) is 3-[4-[[3-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]methylamino]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[[3-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]methylamino]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[[3-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]methylamino]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1ccc2c(P(C)(C)=O)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(CC7CC(CNc8cc(F)c(C9CCC(=O)NC9=O)c(F)c8)C7)CC6)CC5)cc4OC)ncc3Br)ccc2n1.

What is the InChIKey of 3-[4-[[3-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]methylamino]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is HINIEHKFFFYJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H64BrF2N10O4P/c1-6-33-24-44(60-52-57-29-39(53)50(62-52)59-43-12-11-42-37(49(43)70(4,5)68)9-8-34(7-2)58-42)46(69-3)27-45(33)65-16-14-36(15-17-65)64-20-18-63(19-21-64)30-32-22-31(23-32)28-56-35-25-40(54)48(41(55)26-35)38-10-13-47(66)61-51(38)67/h8-9,11-12,24-27,29,31-32,36,38,56H,6-7,10,13-23,28,30H2,1-5H3,(H,61,66,67)(H2,57,59,60,62).

What are the key properties of 3-[4-[[3-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]methylamino]-2,6-difluorophenyl]piperidine-2,6-dione?

3-[4-[[3-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]methylamino]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 1042.02 g/mol, XLogP of 9.18, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[3-[[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-ethylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]cyclobutyl]methylamino]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 169029233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).