4-(4-amino-5-cyclopropylpyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

C27H31F4N7O2 — CID 169118300

IUPAC4-(4-amino-5-cyclopropylpyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCCN(C)/C=C\c1cc(-c2ncc(C3CC3)c(N)n2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H27FN4O.C5H4F3N3O/c1-3-4-5-9-27(2)10-8-16-11-18(20(23)12-17(16)14-28)22-25-13-19(15-6-7-15)21(24)26-22;6-5(7,8)3-2(9)1-10-11-4(3)12/h8,10-15H,3-7,9H2,1-2H3,(H2,24,25,26);1H,(H3,9,11,12)/b10-8-;
InChIKeyMUCGOVYOFSTXCF-DQMXGCRQSA-N
MW561.58 g/mol
LogP5.02
Rot. Bonds9

About 4-(4-amino-5-cyclopropylpyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

4-(4-amino-5-cyclopropylpyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118300) has the molecular formula C27H31F4N7O2 and a molecular weight of 561.58 g/mol. Its IUPAC name is 4-(4-amino-5-cyclopropylpyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-(4-amino-5-cyclopropylpyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID169118300
Molecular FormulaC27H31F4N7O2
Molecular Weight561.58 g/mol
Exact Mass561.25
IUPAC Name4-(4-amino-5-cyclopropylpyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCCN(C)/C=C\c1cc(-c2ncc(C3CC3)c(N)n2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C22H27FN4O.C5H4F3N3O/c1-3-4-5-9-27(2)10-8-16-11-18(20(23)12-17(16)14-28)22-25-13-19(15-6-7-15)21(24)26-22;6-5(7,8)3-2(9)1-10-11-4(3)12/h8,10-15H,3-7,9H2,1-2H3,(H2,24,25,26);1H,(H3,9,11,12)/b10-8-;
InChIKeyMUCGOVYOFSTXCF-DQMXGCRQSA-N
XLogP5.02
TPSA143.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.58
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-tert-butyl-5-(trifluoromethyl)benzamide
CID 90313324
4-((S)-3-((S)-3-cyclopropyl-3-(2-methylpyrimidin-S-yl)propanamido)-2-(dimethylamino)propyl)-2-fluoro-3-methylbenzamide
CID 165405130
N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-7-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162731806
N-(5-fluoropyrimidin-4-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
CID 162732110
1-[2-[7-fluoro-1-oxo-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-6-yl]-5-(trifluoromethyl)pyrimidin-4-yl]azetidine-3-carbonitrile
CID 169118343
7-fluoro-6-[4-[(2S,3R)-3-hydroxy-2-methylazetidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4S)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]isoquinolin-1-one
CID 169118487
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
2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-6-[5-(difluoromethyl)pyrimidin-2-yl]-7-fluoroisoquinolin-1-one
CID 170052663
6-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-2-[(4R)-5-(difluoromethoxy)-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]amino]pentyl]-7-fluoroisoquinolin-1-one
CID 170052702
6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-7-fluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one
CID 176200016
6-[5-(difluoromethyl)pyrimidin-2-yl]-7,8-difluoro-2-[(2R,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one
CID 176650060
6-[4-amino-5-(difluoromethyl)pyrimidin-2-yl]-4,7-difluoro-2-[(2S,4S)-2-fluoro-4-[[6-oxo-5-(trifluoromethyl)-1H-pyridazin-4-yl]oxy]pentyl]isoquinolin-1-one
CID 176650114

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-5-cyclopropylpyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 4-(4-amino-5-cyclopropylpyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118300) is 4-(4-amino-5-cyclopropylpyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 4-(4-amino-5-cyclopropylpyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 4-(4-amino-5-cyclopropylpyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCCCN(C)/C=C\c1cc(-c2ncc(C3CC3)c(N)n2)c(F)cc1C=O.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-(4-amino-5-cyclopropylpyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is MUCGOVYOFSTXCF-DQMXGCRQSA-N. The full InChI is InChI=1S/C22H27FN4O.C5H4F3N3O/c1-3-4-5-9-27(2)10-8-16-11-18(20(23)12-17(16)14-28)22-25-13-19(15-6-7-15)21(24)26-22;6-5(7,8)3-2(9)1-10-11-4(3)12/h8,10-15H,3-7,9H2,1-2H3,(H2,24,25,26);1H,(H3,9,11,12)/b10-8-;.
What are the key properties of 4-(4-amino-5-cyclopropylpyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
4-(4-amino-5-cyclopropylpyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 561.58 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-5-cyclopropylpyrimidin-2-yl)-5-fluoro-2-[(Z)-2-[methyl(pentyl)amino]ethenyl]benzaldehyde;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).