6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

C24H22F5N7O2 — CID 169118127

About 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one

6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (PubChem CID 169118127) has the molecular formula C24H22F5N7O2 and a molecular weight of 535.48 g/mol. Its IUPAC name is 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• PubChem CID: 169118127
• Molecular Formula: C24H22F5N7O2
• Molecular Weight: 535.48 g/mol
• Exact Mass: 535.18
• IUPAC Name: 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
• SMILES: Cc1cnc(-c2cc3ccn(CCC[C@H](C)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3c(F)c2F)nc1N
• InChI: InChI=1S/C24H22F5N7O2/c1-11-9-31-21(34-20(11)30)14-8-13-5-7-36(23(38)16(13)19(26)18(14)25)6-3-4-12(2)33-15-10-32-35-22(37)17(15)24(27,28)29/h5,7-10,12H,3-4,6H2,1-2H3,(H2,30,31,34)(H2,33,35,37)/t12-/m0/s1
• InChIKey: JGMMAKMDZABGOJ-LBPRGKRZSA-N
• XLogP: 4.01
• TPSA: 131.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The IUPAC name of 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one (CID 169118127) is 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one.

What is the SMILES notation for 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The canonical SMILES for 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is Cc1cnc(-c2cc3ccn(CCC[C@H](C)Nc4cn[nH]c(=O)c4C(F)(F)F)c(=O)c3c(F)c2F)nc1N.

What is the InChIKey of 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

The InChIKey is JGMMAKMDZABGOJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H22F5N7O2/c1-11-9-31-21(34-20(11)30)14-8-13-5-7-36(23(38)16(13)19(26)18(14)25)6-3-4-12(2)33-15-10-32-35-22(37)17(15)24(27,28)29/h5,7-10,12H,3-4,6H2,1-2H3,(H2,30,31,34)(H2,33,35,37)/t12-/m0/s1.

What are the key properties of 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one?

6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one has a molecular weight of 535.48 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-amino-5-methylpyrimidin-2-yl)-7,8-difluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one is sourced from PubChem (CID 169118127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).