3-[7-[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-methyl-2,3-dihydroindazol-4-yl]piperidine-2,6-dione

C52H65BrN11O4P — CID 171446594

About 3-[7-[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-methyl-2,3-dihydroindazol-4-yl]piperidine-2,6-dione

3-[7-[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-methyl-2,3-dihydroindazol-4-yl]piperidine-2,6-dione (PubChem CID 171446594) has the molecular formula C52H65BrN11O4P and a molecular weight of 1019.04 g/mol. Its IUPAC name is 3-[7-[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-methyl-2,3-dihydroindazol-4-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[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-methyl-2,3-dihydroindazol-4-yl]piperidine-2,6-dione
• PubChem CID: 171446594
• Molecular Formula: C52H65BrN11O4P
• Molecular Weight: 1019.04 g/mol
• Exact Mass: 1017.41
• IUPAC Name: 3-[7-[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-methyl-2,3-dihydroindazol-4-yl]piperidine-2,6-dione
• SMILES: CCc1ccc2c(P3(=O)CCCC3)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(CCc7ccc(C8CCC(=O)NC8=O)c8c7N(C)NC8)CC6)CC5)cc4OC)ncc3Br)ccc2n1
• InChI: InChI=1S/C52H65BrN11O4P/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(40-31-55-61(3)48(34)40)38-13-16-47(65)59-51(38)66/h9-12,14-15,29-30,32,36,38,55H,5-8,13,16-28,31H2,1-4H3,(H,59,65,66)(H2,54,57,58,60)
• InChIKey: QPORUBJBZJRQRC-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 160.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1019.04
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
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-[7-[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-methyl-2,3-dihydroindazol-4-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[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-methyl-2,3-dihydroindazol-4-yl]piperidine-2,6-dione (CID 171446594) is 3-[7-[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-methyl-2,3-dihydroindazol-4-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[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-methyl-2,3-dihydroindazol-4-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[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-methyl-2,3-dihydroindazol-4-yl]piperidine-2,6-dione is CCc1ccc2c(P3(=O)CCCC3)c(Nc3nc(Nc4cc(CC)c(N5CCC(N6CCN(CCc7ccc(C8CCC(=O)NC8=O)c8c7N(C)NC8)CC6)CC5)cc4OC)ncc3Br)ccc2n1.

What is the InChIKey of 3-[7-[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-methyl-2,3-dihydroindazol-4-yl]piperidine-2,6-dione?

The InChIKey is QPORUBJBZJRQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H65BrN11O4P/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(40-31-55-61(3)48(34)40)38-13-16-47(65)59-51(38)66/h9-12,14-15,29-30,32,36,38,55H,5-8,13,16-28,31H2,1-4H3,(H,59,65,66)(H2,54,57,58,60).

What are the key properties of 3-[7-[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-methyl-2,3-dihydroindazol-4-yl]piperidine-2,6-dione?

3-[7-[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-methyl-2,3-dihydroindazol-4-yl]piperidine-2,6-dione has a molecular weight of 1019.04 g/mol, XLogP of 7.99, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[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-methyl-2,3-dihydroindazol-4-yl]piperidine-2,6-dione is sourced from PubChem (CID 171446594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).