6-(4-amino-5-methoxypyrimidin-2-yl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one

C25H25F4N7O3 — CID 170337090

IUPAC6-(4-amino-5-methoxypyrimidin-2-yl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one
SMILESCCC(CCCn1ccc2cc(-c3ncc(OC)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H25F4N7O3/c1-3-14(33-18-11-32-35-23(37)20(18)25(27,28)29)5-4-7-36-8-6-13-9-16(17(26)10-15(13)24(36)38)22-31-12-19(39-2)21(30)34-22/h6,8-12,14H,3-5,7H2,1-2H3,(H2,30,31,34)(H2,33,35,37)
InChIKeyBVXLFTRAYIKPKN-UHFFFAOYSA-N
MW547.51 g/mol
LogP3.96
Rot. Bonds9

About 6-(4-amino-5-methoxypyrimidin-2-yl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one

6-(4-amino-5-methoxypyrimidin-2-yl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one (PubChem CID 170337090) has the molecular formula C25H25F4N7O3 and a molecular weight of 547.51 g/mol. Its IUPAC name is 6-(4-amino-5-methoxypyrimidin-2-yl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-(4-amino-5-methoxypyrimidin-2-yl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one
PubChem CID170337090
Molecular FormulaC25H25F4N7O3
Molecular Weight547.51 g/mol
Exact Mass547.20
IUPAC Name6-(4-amino-5-methoxypyrimidin-2-yl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one
SMILESCCC(CCCn1ccc2cc(-c3ncc(OC)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C25H25F4N7O3/c1-3-14(33-18-11-32-35-23(37)20(18)25(27,28)29)5-4-7-36-8-6-13-9-16(17(26)10-15(13)24(36)38)22-31-12-19(39-2)21(30)34-22/h6,8-12,14H,3-5,7H2,1-2H3,(H2,30,31,34)(H2,33,35,37)
InChIKeyBVXLFTRAYIKPKN-UHFFFAOYSA-N
XLogP3.96
TPSA140.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-(4-amino-5-methoxypyrimidin-2-yl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-5-methoxypyrimidin-2-yl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one?
The IUPAC name of 6-(4-amino-5-methoxypyrimidin-2-yl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one (CID 170337090) is 6-(4-amino-5-methoxypyrimidin-2-yl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one.
What is the SMILES notation for 6-(4-amino-5-methoxypyrimidin-2-yl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one?
The canonical SMILES for 6-(4-amino-5-methoxypyrimidin-2-yl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one is CCC(CCCn1ccc2cc(-c3ncc(OC)c(N)n3)c(F)cc2c1=O)Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-(4-amino-5-methoxypyrimidin-2-yl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one?
The InChIKey is BVXLFTRAYIKPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N7O3/c1-3-14(33-18-11-32-35-23(37)20(18)25(27,28)29)5-4-7-36-8-6-13-9-16(17(26)10-15(13)24(36)38)22-31-12-19(39-2)21(30)34-22/h6,8-12,14H,3-5,7H2,1-2H3,(H2,30,31,34)(H2,33,35,37).
What are the key properties of 6-(4-amino-5-methoxypyrimidin-2-yl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one?
6-(4-amino-5-methoxypyrimidin-2-yl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one has a molecular weight of 547.51 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-5-methoxypyrimidin-2-yl)-7-fluoro-2-[4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]isoquinolin-1-one is sourced from PubChem (CID 170337090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).