3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione

C55H68BrN10O5P — CID 171446606

About 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione

3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione (PubChem CID 171446606) has the molecular formula C55H68BrN10O5P and a molecular weight of 1060.09 g/mol. Its IUPAC name is 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione
• PubChem CID: 171446606
• Molecular Formula: C55H68BrN10O5P
• Molecular Weight: 1060.09 g/mol
• Exact Mass: 1058.43
• IUPAC Name: 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione
• SMILES: CCOc1cc(N2CCC(N3CCN(CCc4cccc5c4C(C)(C)C(=O)N5C4CCC(=O)NC4=O)CC3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P2(=O)CCCC2)n1
• InChI: InChI=1S/C55H68BrN10O5P/c1-6-35-32-43(60-54-57-34-40(56)51(62-54)59-42-17-16-41-39(15-14-37(7-2)58-41)50(42)72(70)30-9-10-31-72)47(71-8-3)33-46(35)65-24-21-38(22-25-65)64-28-26-63(27-29-64)23-20-36-12-11-13-44-49(36)55(4,5)53(69)66(44)45-18-19-48(67)61-52(45)68/h11-17,32-34,38,45H,6-10,18-31H2,1-5H3,(H,61,67,68)(H2,57,59,60,62)
• InChIKey: HGYLTJVAJJEPNL-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 165.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1060.09
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione (CID 171446606) is 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione is CCOc1cc(N2CCC(N3CCN(CCc4cccc5c4C(C)(C)C(=O)N5C4CCC(=O)NC4=O)CC3)CC2)c(CC)cc1Nc1ncc(Br)c(Nc2ccc3nc(CC)ccc3c2P2(=O)CCCC2)n1.

What is the InChIKey of 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?

The InChIKey is HGYLTJVAJJEPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H68BrN10O5P/c1-6-35-32-43(60-54-57-34-40(56)51(62-54)59-42-17-16-41-39(15-14-37(7-2)58-41)50(42)72(70)30-9-10-31-72)47(71-8-3)33-46(35)65-24-21-38(22-25-65)64-28-26-63(27-29-64)23-20-36-12-11-13-44-49(36)55(4,5)53(69)66(44)45-18-19-48(67)61-52(45)68/h11-17,32-34,38,45H,6-10,18-31H2,1-5H3,(H,61,67,68)(H2,57,59,60,62).

What are the key properties of 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione?

3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione has a molecular weight of 1060.09 g/mol, XLogP of 8.84, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 171446606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).