3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-2,5-dihydro-1λ5-phosphol-1-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]piperidine-2,6-dione

C52H58BrF2N10O5P — CID 171446451

About 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-2,5-dihydro-1λ5-phosphol-1-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]piperidine-2,6-dione

3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-2,5-dihydro-1λ5-phosphol-1-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]piperidine-2,6-dione (PubChem CID 171446451) has the molecular formula C52H58BrF2N10O5P and a molecular weight of 1051.97 g/mol. Its IUPAC name is 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-2,5-dihydro-1λ5-phosphol-1-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]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-2,5-dihydro-1λ5-phosphol-1-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]piperidine-2,6-dione
• PubChem CID: 171446451
• Molecular Formula: C52H58BrF2N10O5P
• Molecular Weight: 1051.97 g/mol
• Exact Mass: 1050.35
• IUPAC Name: 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-2,5-dihydro-1λ5-phosphol-1-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]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P3(=O)CC=CC3)n2)c(OC)cc1N1CCC(N2CCN(C(=O)[C@@H]3CCN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)CC2)CC1
• InChI: InChI=1S/C52H58BrF2N10O5P/c1-4-32-25-43(59-52-56-29-38(53)49(61-52)58-42-11-10-41-36(8-7-31(2)57-41)48(42)71(69)23-5-6-24-71)45(70-3)28-44(32)63-17-14-34(15-18-63)62-19-21-64(22-20-62)51(68)33-13-16-65(30-33)35-26-39(54)47(40(55)27-35)37-9-12-46(66)60-50(37)67/h5-8,10-11,25-29,33-34,37H,4,9,12-24,30H2,1-3H3,(H,60,66,67)(H2,56,58,59,61)/t33-,37?/m1/s1
• InChIKey: IMWBTGDPEKQXHC-VCIADJTKSA-N
• XLogP: 8.15
• 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	1051.97
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-2,5-dihydro-1λ5-phosphol-1-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]piperidine-2,6-dione?

The IUPAC name of 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-2,5-dihydro-1λ5-phosphol-1-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]piperidine-2,6-dione (CID 171446451) is 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-2,5-dihydro-1λ5-phosphol-1-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]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-2,5-dihydro-1λ5-phosphol-1-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]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-2,5-dihydro-1λ5-phosphol-1-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]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P3(=O)CC=CC3)n2)c(OC)cc1N1CCC(N2CCN(C(=O)[C@@H]3CCN(c4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)C3)CC2)CC1.

What is the InChIKey of 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-2,5-dihydro-1λ5-phosphol-1-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]piperidine-2,6-dione?

The InChIKey is IMWBTGDPEKQXHC-VCIADJTKSA-N. The full InChI is InChI=1S/C52H58BrF2N10O5P/c1-4-32-25-43(59-52-56-29-38(53)49(61-52)58-42-11-10-41-36(8-7-31(2)57-41)48(42)71(69)23-5-6-24-71)45(70-3)28-44(32)63-17-14-34(15-18-63)62-19-21-64(22-20-62)51(68)33-13-16-65(30-33)35-26-39(54)47(40(55)27-35)37-9-12-46(66)60-50(37)67/h5-8,10-11,25-29,33-34,37H,4,9,12-24,30H2,1-3H3,(H,60,66,67)(H2,56,58,59,61)/t33-,37?/m1/s1.

What are the key properties of 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-2,5-dihydro-1λ5-phosphol-1-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]piperidine-2,6-dione?

3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-2,5-dihydro-1λ5-phosphol-1-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]piperidine-2,6-dione has a molecular weight of 1051.97 g/mol, XLogP of 8.15, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(3R)-3-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-2,5-dihydro-1λ5-phosphol-1-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]piperidine-2,6-dione is sourced from PubChem (CID 171446451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).