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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-1-methylindazol-7-yl]piperidine-2,6-dione

C52H63BrN11O4P — CID 171446563

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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-1-methylindazol-7-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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-1-methylindazol-7-yl]piperidine-2,6-dione (PubChem CID 171446563) has the molecular formula C52H63BrN11O4P and a molecular weight of 1017.03 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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-1-methylindazol-7-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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-1-methylindazol-7-yl]piperidine-2,6-dione
• PubChem CID: 171446563
• Molecular Formula: C52H63BrN11O4P
• Molecular Weight: 1017.03 g/mol
• Exact Mass: 1015.40
• 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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-1-methylindazol-7-yl]piperidine-2,6-dione
• SMILES: CCc1ccc2c(P3(=O)CCCC3)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(CCc7ccc(C8CCC(=O)NC8=O)c8c7cnn8C)CC6)CC5)cc4OC)ncc3Br)ccc2n1
• InChI: InChI=1S/C52H63BrN11O4P/c1-5-33-29-44(58-52-54-32-41(53)50(60-52)57-43-15-14-42-39(12-10-35(6-2)56-42)49(43)69(67)27-7-8-28-69)46(68-4)30-45(33)64-21-18-36(19-22-64)63-25-23-62(24-26-63)20-17-34-9-11-37(48-40(34)31-55-61(48)3)38-13-16-47(65)59-51(38)66/h9-12,14-15,29-32,36,38H,5-8,13,16-28H2,1-4H3,(H,59,65,66)(H2,54,57,58,60)
• InChIKey: ARMYYYIMDGTYIT-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 162.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.03
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[2-[4-[1-[4-[[5-bromo-4-[[2-ethyl-5-(1-oxo-1λ5-phospholan-1-yl)quinolin-6-yl]amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-1-methylindazol-7-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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-1-methylindazol-7-yl]piperidine-2,6-dione (CID 171446563) 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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-1-methylindazol-7-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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-1-methylindazol-7-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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-1-methylindazol-7-yl]piperidine-2,6-dione is CCc1ccc2c(P3(=O)CCCC3)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(CCc7ccc(C8CCC(=O)NC8=O)c8c7cnn8C)CC6)CC5)cc4OC)ncc3Br)ccc2n1.

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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-1-methylindazol-7-yl]piperidine-2,6-dione?

The InChIKey is ARMYYYIMDGTYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63BrN11O4P/c1-5-33-29-44(58-52-54-32-41(53)50(60-52)57-43-15-14-42-39(12-10-35(6-2)56-42)49(43)69(67)27-7-8-28-69)46(68-4)30-45(33)64-21-18-36(19-22-64)63-25-23-62(24-26-63)20-17-34-9-11-37(48-40(34)31-55-61(48)3)38-13-16-47(65)59-51(38)66/h9-12,14-15,29-32,36,38H,5-8,13,16-28H2,1-4H3,(H,59,65,66)(H2,54,57,58,60).

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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-1-methylindazol-7-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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-1-methylindazol-7-yl]piperidine-2,6-dione has a molecular weight of 1017.03 g/mol, XLogP of 8.43, 14 rotatable bonds, 3 hydrogen bond donors, and 14 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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-1-methylindazol-7-yl]piperidine-2,6-dione is sourced from PubChem (CID 171446563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).