5-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(2-hydroxypropan-2-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-6-hydroxypiperidin-2-one

C52H64BrF2N10O6P — CID 170144407

About 5-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(2-hydroxypropan-2-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-6-hydroxypiperidin-2-one

5-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(2-hydroxypropan-2-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-6-hydroxypiperidin-2-one (PubChem CID 170144407) has the molecular formula C52H64BrF2N10O6P and a molecular weight of 1074.02 g/mol. Its IUPAC name is 5-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(2-hydroxypropan-2-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-6-hydroxypiperidin-2-one.

Molecular Properties

• Compound Name: 5-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(2-hydroxypropan-2-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-6-hydroxypiperidin-2-one
• PubChem CID: 170144407
• Molecular Formula: C52H64BrF2N10O6P
• Molecular Weight: 1074.02 g/mol
• Exact Mass: 1072.39
• IUPAC Name: 5-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(2-hydroxypropan-2-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-6-hydroxypiperidin-2-one
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C(C)(C)O)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)[C@@H]3CCN(c4cc(F)c(C5CCC(=O)NC5O)c(F)c4)C3)CC2)CC1
• InChI: InChI=1S/C52H64BrF2N10O6P/c1-7-30-24-41(59-51-56-28-36(53)48(61-51)58-40-11-10-39-34(47(40)72(5,6)70)8-12-44(57-39)52(2,3)69)43(71-4)27-42(30)63-18-15-32(16-19-63)62-20-22-64(23-21-62)50(68)31-14-17-65(29-31)33-25-37(54)46(38(55)26-33)35-9-13-45(66)60-49(35)67/h8,10-12,24-28,31-32,35,49,67,69H,7,9,13-23,29H2,1-6H3,(H,60,66)(H2,56,58,59,61)/t31-,35?,49?/m1/s1
• InChIKey: NYHQLSDDMVFZTR-RNVRMLDBSA-N
• XLogP: 7.55
• TPSA: 188.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1074.02
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(2-hydroxypropan-2-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-6-hydroxypiperidin-2-one?

The IUPAC name of 5-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(2-hydroxypropan-2-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-6-hydroxypiperidin-2-one (CID 170144407) is 5-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(2-hydroxypropan-2-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-6-hydroxypiperidin-2-one.

What is the SMILES notation for 5-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(2-hydroxypropan-2-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-6-hydroxypiperidin-2-one?

The canonical SMILES for 5-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(2-hydroxypropan-2-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-6-hydroxypiperidin-2-one is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C(C)(C)O)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(C(=O)[C@@H]3CCN(c4cc(F)c(C5CCC(=O)NC5O)c(F)c4)C3)CC2)CC1.

What is the InChIKey of 5-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(2-hydroxypropan-2-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-6-hydroxypiperidin-2-one?

The InChIKey is NYHQLSDDMVFZTR-RNVRMLDBSA-N. The full InChI is InChI=1S/C52H64BrF2N10O6P/c1-7-30-24-41(59-51-56-28-36(53)48(61-51)58-40-11-10-39-34(47(40)72(5,6)70)8-12-44(57-39)52(2,3)69)43(71-4)27-42(30)63-18-15-32(16-19-63)62-20-22-64(23-21-62)50(68)31-14-17-65(29-31)33-25-37(54)46(38(55)26-33)35-9-13-45(66)60-49(35)67/h8,10-12,24-28,31-32,35,49,67,69H,7,9,13-23,29H2,1-6H3,(H,60,66)(H2,56,58,59,61)/t31-,35?,49?/m1/s1.

What are the key properties of 5-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(2-hydroxypropan-2-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-6-hydroxypiperidin-2-one?

5-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(2-hydroxypropan-2-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-6-hydroxypiperidin-2-one has a molecular weight of 1074.02 g/mol, XLogP of 7.55, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[5-dimethylphosphoryl-2-(2-hydroxypropan-2-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carbonyl]pyrrolidin-1-yl]-2,6-difluorophenyl]-6-hydroxypiperidin-2-one is sourced from PubChem (CID 170144407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).