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

C53H64BrN10O5P — CID 171446550

About 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]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-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione (PubChem CID 171446550) has the molecular formula C53H64BrN10O5P and a molecular weight of 1032.04 g/mol. Its IUPAC name is 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]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-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione
• PubChem CID: 171446550
• Molecular Formula: C53H64BrN10O5P
• Molecular Weight: 1032.04 g/mol
• Exact Mass: 1030.40
• IUPAC Name: 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]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(C)cc1Nc1ncc(Br)c(Nc2ccc3nc(C)ccc3c2P2(=O)CCCC2)n1
• InChI: InChI=1S/C53H64BrN10O5P/c1-6-69-45-31-44(33(2)30-41(45)58-52-55-32-38(54)49(60-52)57-40-15-14-39-37(13-12-34(3)56-39)48(40)70(68)28-7-8-29-70)63-22-19-36(20-23-63)62-26-24-61(25-27-62)21-18-35-10-9-11-42-47(35)53(4,5)51(67)64(42)43-16-17-46(65)59-50(43)66/h9-15,30-32,36,43H,6-8,16-29H2,1-5H3,(H,59,65,66)(H2,55,57,58,60)
• InChIKey: IIRZBXNGIAEDHV-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 165.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.04
LogP ≤ 5	8.33
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-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]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-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione (CID 171446550) is 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]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-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]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-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]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(C)cc1Nc1ncc(Br)c(Nc2ccc3nc(C)ccc3c2P2(=O)CCCC2)n1.

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

The InChIKey is IIRZBXNGIAEDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H64BrN10O5P/c1-6-69-45-31-44(33(2)30-41(45)58-52-55-32-38(54)49(60-52)57-40-15-14-39-37(13-12-34(3)56-39)48(40)70(68)28-7-8-29-70)63-22-19-36(20-23-63)62-26-24-61(25-27-62)21-18-35-10-9-11-42-47(35)53(4,5)51(67)64(42)43-16-17-46(65)59-50(43)66/h9-15,30-32,36,43H,6-8,16-29H2,1-5H3,(H,59,65,66)(H2,55,57,58,60).

What are the key properties of 3-[4-[2-[4-[1-[4-[[5-bromo-4-[[2-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]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-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione has a molecular weight of 1032.04 g/mol, XLogP of 8.33, 13 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-methyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-5-ethoxy-2-methylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3,3-dimethyl-2-oxoindol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 171446550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).