7-fluoro-6-(5-morpholin-4-ylpyrimidin-2-yl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

C27H27F4N7O3 — CID 170048922

About 7-fluoro-6-(5-morpholin-4-ylpyrimidin-2-yl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

7-fluoro-6-(5-morpholin-4-ylpyrimidin-2-yl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 170048922) has the molecular formula C27H27F4N7O3 and a molecular weight of 573.55 g/mol. Its IUPAC name is 7-fluoro-6-(5-morpholin-4-ylpyrimidin-2-yl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 7-fluoro-6-(5-morpholin-4-ylpyrimidin-2-yl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• PubChem CID: 170048922
• Molecular Formula: C27H27F4N7O3
• Molecular Weight: 573.55 g/mol
• Exact Mass: 573.21
• IUPAC Name: 7-fluoro-6-(5-morpholin-4-ylpyrimidin-2-yl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• SMILES: C[C@@H](CCCn1ccc2cc(-c3ncc(N4CCOCC4)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C27H27F4N7O3/c1-16(35-22-15-34-36-25(39)23(22)27(29,30)31)3-2-5-38-6-4-17-11-20(21(28)12-19(17)26(38)40)24-32-13-18(14-33-24)37-7-9-41-10-8-37/h4,6,11-16H,2-3,5,7-10H2,1H3,(H2,35,36,39)/t16-/m0/s1
• InChIKey: HWMRYRFNALDRBR-INIZCTEOSA-N
• XLogP: 3.82
• TPSA: 118.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.55
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-(5-morpholin-4-ylpyrimidin-2-yl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The IUPAC name of 7-fluoro-6-(5-morpholin-4-ylpyrimidin-2-yl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 170048922) is 7-fluoro-6-(5-morpholin-4-ylpyrimidin-2-yl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

What is the SMILES notation for 7-fluoro-6-(5-morpholin-4-ylpyrimidin-2-yl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The canonical SMILES for 7-fluoro-6-(5-morpholin-4-ylpyrimidin-2-yl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is C[C@@H](CCCn1ccc2cc(-c3ncc(N4CCOCC4)cn3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.

What is the InChIKey of 7-fluoro-6-(5-morpholin-4-ylpyrimidin-2-yl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The InChIKey is HWMRYRFNALDRBR-INIZCTEOSA-N. The full InChI is InChI=1S/C27H27F4N7O3/c1-16(35-22-15-34-36-25(39)23(22)27(29,30)31)3-2-5-38-6-4-17-11-20(21(28)12-19(17)26(38)40)24-32-13-18(14-33-24)37-7-9-41-10-8-37/h4,6,11-16H,2-3,5,7-10H2,1H3,(H2,35,36,39)/t16-/m0/s1.

What are the key properties of 7-fluoro-6-(5-morpholin-4-ylpyrimidin-2-yl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

7-fluoro-6-(5-morpholin-4-ylpyrimidin-2-yl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 573.55 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-(5-morpholin-4-ylpyrimidin-2-yl)-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 170048922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).