2-[6-[[5-chloro-6-[[[2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetyl]amino]methyl]-2-piperidin-1-ylpyrimidin-4-yl]amino]-1-cyclobutyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

C50H55Cl2F2N11O6 — CID 175630135

About 2-[6-[[5-chloro-6-[[[2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetyl]amino]methyl]-2-piperidin-1-ylpyrimidin-4-yl]amino]-1-cyclobutyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide

2-[6-[[5-chloro-6-[[[2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetyl]amino]methyl]-2-piperidin-1-ylpyrimidin-4-yl]amino]-1-cyclobutyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (PubChem CID 175630135) has the molecular formula C50H55Cl2F2N11O6 and a molecular weight of 1014.96 g/mol. Its IUPAC name is 2-[6-[[5-chloro-6-[[[2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetyl]amino]methyl]-2-piperidin-1-ylpyrimidin-4-yl]amino]-1-cyclobutyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[6-[[5-chloro-6-[[[2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetyl]amino]methyl]-2-piperidin-1-ylpyrimidin-4-yl]amino]-1-cyclobutyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• PubChem CID: 175630135
• Molecular Formula: C50H55Cl2F2N11O6
• Molecular Weight: 1014.96 g/mol
• Exact Mass: 1013.37
• IUPAC Name: 2-[6-[[5-chloro-6-[[[2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetyl]amino]methyl]-2-piperidin-1-ylpyrimidin-4-yl]amino]-1-cyclobutyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide
• SMILES: CNC(=O)COc1cc2cc(Nc3nc(N4CCCCC4)nc(CNC(=O)COc4cc5c(F)c(Nc6cc(N7CCC(F)CC7)ncc6Cl)ccc5n(C(C)C)c4=O)c3Cl)ccc2n(C2CCC2)c1=O
• InChI: InChI=1S/C50H55Cl2F2N11O6/c1-28(2)64-39-13-11-35(59-36-23-42(56-24-34(36)51)62-18-14-30(53)15-19-62)46(54)33(39)22-41(48(64)68)71-27-44(67)57-25-37-45(52)47(61-50(60-37)63-16-5-4-6-17-63)58-31-10-12-38-29(20-31)21-40(70-26-43(66)55-3)49(69)65(38)32-8-7-9-32/h10-13,20-24,28,30,32H,4-9,14-19,25-27H2,1-3H3,(H,55,66)(H,56,59)(H,57,67)(H,58,60,61)
• InChIKey: BURFUSAPIZWDES-UHFFFAOYSA-N
• XLogP: 8.49
• TPSA: 189.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.96
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[5-chloro-6-[[[2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetyl]amino]methyl]-2-piperidin-1-ylpyrimidin-4-yl]amino]-1-cyclobutyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The IUPAC name of 2-[6-[[5-chloro-6-[[[2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetyl]amino]methyl]-2-piperidin-1-ylpyrimidin-4-yl]amino]-1-cyclobutyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide (CID 175630135) is 2-[6-[[5-chloro-6-[[[2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetyl]amino]methyl]-2-piperidin-1-ylpyrimidin-4-yl]amino]-1-cyclobutyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide.

What is the SMILES notation for 2-[6-[[5-chloro-6-[[[2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetyl]amino]methyl]-2-piperidin-1-ylpyrimidin-4-yl]amino]-1-cyclobutyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The canonical SMILES for 2-[6-[[5-chloro-6-[[[2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetyl]amino]methyl]-2-piperidin-1-ylpyrimidin-4-yl]amino]-1-cyclobutyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is CNC(=O)COc1cc2cc(Nc3nc(N4CCCCC4)nc(CNC(=O)COc4cc5c(F)c(Nc6cc(N7CCC(F)CC7)ncc6Cl)ccc5n(C(C)C)c4=O)c3Cl)ccc2n(C2CCC2)c1=O.

What is the InChIKey of 2-[6-[[5-chloro-6-[[[2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetyl]amino]methyl]-2-piperidin-1-ylpyrimidin-4-yl]amino]-1-cyclobutyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

The InChIKey is BURFUSAPIZWDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H55Cl2F2N11O6/c1-28(2)64-39-13-11-35(59-36-23-42(56-24-34(36)51)62-18-14-30(53)15-19-62)46(54)33(39)22-41(48(64)68)71-27-44(67)57-25-37-45(52)47(61-50(60-37)63-16-5-4-6-17-63)58-31-10-12-38-29(20-31)21-40(70-26-43(66)55-3)49(69)65(38)32-8-7-9-32/h10-13,20-24,28,30,32H,4-9,14-19,25-27H2,1-3H3,(H,55,66)(H,56,59)(H,57,67)(H,58,60,61).

What are the key properties of 2-[6-[[5-chloro-6-[[[2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetyl]amino]methyl]-2-piperidin-1-ylpyrimidin-4-yl]amino]-1-cyclobutyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide?

2-[6-[[5-chloro-6-[[[2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetyl]amino]methyl]-2-piperidin-1-ylpyrimidin-4-yl]amino]-1-cyclobutyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide has a molecular weight of 1014.96 g/mol, XLogP of 8.49, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[5-chloro-6-[[[2-[6-[[5-chloro-2-(4-fluoropiperidin-1-yl)-4-pyridinyl]amino]-5-fluoro-2-oxo-1-propan-2-ylquinolin-3-yl]oxyacetyl]amino]methyl]-2-piperidin-1-ylpyrimidin-4-yl]amino]-1-cyclobutyl-2-oxoquinolin-3-yl]oxy-N-methylacetamide is sourced from PubChem (CID 175630135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).