3-[4-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione

C49H58ClF3N9O4P — CID 166948352

About 3-[4-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 166948352) has the molecular formula C49H58ClF3N9O4P and a molecular weight of 960.48 g/mol. Its IUPAC name is 3-[4-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 166948352
• Molecular Formula: C49H58ClF3N9O4P
• Molecular Weight: 960.48 g/mol
• Exact Mass: 959.40
• IUPAC Name: 3-[4-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCOc1cc(N2CCC(N3CCN(CCc4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)CC3)CC2)c(CC)cc1Nc1ncc(Cl)c(Nc2cc(F)c3nc(CC)ccc3c2P(C)(C)=O)n1
• InChI: InChI=1S/C49H58ClF3N9O4P/c1-6-30-25-39(57-49-54-28-35(50)47(59-49)56-40-26-38(53)45-34(46(40)67(4,5)65)10-9-31(7-2)55-45)42(66-8-3)27-41(30)62-17-14-32(15-18-62)61-21-19-60(20-22-61)16-13-29-23-36(51)44(37(52)24-29)33-11-12-43(63)58-48(33)64/h9-10,23-28,32-33H,6-8,11-22H2,1-5H3,(H,58,63,64)(H2,54,56,57,59)
• InChIKey: HXJGXYSOSJRMTA-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 144.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.48
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-chloro-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 166948352) is 3-[4-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione is CCOc1cc(N2CCC(N3CCN(CCc4cc(F)c(C5CCC(=O)NC5=O)c(F)c4)CC3)CC2)c(CC)cc1Nc1ncc(Cl)c(Nc2cc(F)c3nc(CC)ccc3c2P(C)(C)=O)n1.

What is the InChIKey of 3-[4-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is HXJGXYSOSJRMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58ClF3N9O4P/c1-6-30-25-39(57-49-54-28-35(50)47(59-49)56-40-26-38(53)45-34(46(40)67(4,5)65)10-9-31(7-2)55-45)42(66-8-3)27-41(30)62-17-14-32(15-18-62)61-21-19-60(20-22-61)16-13-29-23-36(51)44(37(52)24-29)33-11-12-43(63)58-48(33)64/h9-10,23-28,32-33H,6-8,11-22H2,1-5H3,(H,58,63,64)(H2,54,56,57,59).

What are the key properties of 3-[4-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

3-[4-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 960.48 g/mol, XLogP of 8.70, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[1-[4-[[5-chloro-4-[(5-dimethylphosphoryl-2-ethyl-8-fluoroquinolin-6-yl)amino]pyrimidin-2-yl]amino]-5-ethoxy-2-ethylphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 166948352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).