6-(4-amino-5-chloro-6-cyclopropylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane

C28H30ClF4N7O2 — CID 169118359

IUPAC6-(4-amino-5-chloro-6-cyclopropylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane
SMILESC1CCCCC1.Cn1ccc2cc(-c3nc(N)c(Cl)c(C4CC4)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C17H14ClFN4O.C6H12.C5H4F3N3O/c1-23-5-4-9-6-11(12(19)7-10(9)17(23)24)16-21-14(8-2-3-8)13(18)15(20)22-16;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-8H,2-3H2,1H3,(H2,20,21,22);1-6H2;1H,(H3,9,11,12)
InChIKeyJTPOYEJASGNVRV-UHFFFAOYSA-N
MW608.04 g/mol
LogP5.96
Rot. Bonds2

About 6-(4-amino-5-chloro-6-cyclopropylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane

6-(4-amino-5-chloro-6-cyclopropylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane (PubChem CID 169118359) has the molecular formula C28H30ClF4N7O2 and a molecular weight of 608.04 g/mol. Its IUPAC name is 6-(4-amino-5-chloro-6-cyclopropylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane.

Molecular Properties

Compound Name6-(4-amino-5-chloro-6-cyclopropylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane
PubChem CID169118359
Molecular FormulaC28H30ClF4N7O2
Molecular Weight608.04 g/mol
Exact Mass607.21
IUPAC Name6-(4-amino-5-chloro-6-cyclopropylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane
SMILESC1CCCCC1.Cn1ccc2cc(-c3nc(N)c(Cl)c(C4CC4)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C17H14ClFN4O.C6H12.C5H4F3N3O/c1-23-5-4-9-6-11(12(19)7-10(9)17(23)24)16-21-14(8-2-3-8)13(18)15(20)22-16;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-8H,2-3H2,1H3,(H2,20,21,22);1-6H2;1H,(H3,9,11,12)
InChIKeyJTPOYEJASGNVRV-UHFFFAOYSA-N
XLogP5.96
TPSA145.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.04
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-(4-amino-5-chloro-6-cyclopropylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane with MolForge

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Related Compounds

6-(4-amino-5-chloropyrimidin-2-yl)-7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
CID 170050572
US20260055079, Example 45
CID 169219698
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;4-(5-chloropyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[hexyl(methyl)amino]ethenyl]benzaldehyde
CID 169118115
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
7-fluoro-2-[2-[(1R,2S)-2-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclopentyl]ethyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169118129
6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane
CID 169118130
4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]methyl]cyclohexyl]methyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169118152
6-[5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[[(1R,3S)-3-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]cyclohexyl]methyl]isoquinolin-1-one
CID 169118157
7-fluoro-2-[3-[1-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]azetidin-2-yl]propyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169118167
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;2-[(Z)-2-(dimethylamino)ethenyl]-5-fluoro-4-(5-methylpyrimidin-2-yl)benzaldehyde
CID 169118173
6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-hexylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 169118187
7-fluoro-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]hexyl]-6-[5-(trifluoromethyl)pyrimidin-2-yl]isoquinolin-1-one
CID 169118190

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-5-chloro-6-cyclopropylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane?
The IUPAC name of 6-(4-amino-5-chloro-6-cyclopropylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane (CID 169118359) is 6-(4-amino-5-chloro-6-cyclopropylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane.
What is the SMILES notation for 6-(4-amino-5-chloro-6-cyclopropylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane?
The canonical SMILES for 6-(4-amino-5-chloro-6-cyclopropylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane is C1CCCCC1.Cn1ccc2cc(-c3nc(N)c(Cl)c(C4CC4)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 6-(4-amino-5-chloro-6-cyclopropylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane?
The InChIKey is JTPOYEJASGNVRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O.C6H12.C5H4F3N3O/c1-23-5-4-9-6-11(12(19)7-10(9)17(23)24)16-21-14(8-2-3-8)13(18)15(20)22-16;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h4-8H,2-3H2,1H3,(H2,20,21,22);1-6H2;1H,(H3,9,11,12).
What are the key properties of 6-(4-amino-5-chloro-6-cyclopropylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane?
6-(4-amino-5-chloro-6-cyclopropylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane has a molecular weight of 608.04 g/mol, XLogP of 5.96, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-5-chloro-6-cyclopropylpyrimidin-2-yl)-7-fluoro-2-methylisoquinolin-1-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane is sourced from PubChem (CID 169118359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).