4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde

C21H19F3N6O3 — CID 169200362

IUPAC4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde
SMILESCC1COCCN1c1ncc(F)c(Nc2cc(-c3ccc(OC(F)F)cc3)c(C=O)nn2)n1
InChIInChI=1S/C21H19F3N6O3/c1-12-11-32-7-6-30(12)21-25-9-16(22)19(27-21)26-18-8-15(17(10-31)28-29-18)13-2-4-14(5-3-13)33-20(23)24/h2-5,8-10,12,20H,6-7,11H2,1H3,(H,25,26,27,29)
InChIKeyZAKALFUNJBQIMJ-UHFFFAOYSA-N
MW460.42 g/mol
LogP3.46
Rot. Bonds7

About 4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde

4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde (PubChem CID 169200362) has the molecular formula C21H19F3N6O3 and a molecular weight of 460.42 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde
PubChem CID169200362
Molecular FormulaC21H19F3N6O3
Molecular Weight460.42 g/mol
Exact Mass460.15
IUPAC Name4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde
SMILESCC1COCCN1c1ncc(F)c(Nc2cc(-c3ccc(OC(F)F)cc3)c(C=O)nn2)n1
InChIInChI=1S/C21H19F3N6O3/c1-12-11-32-7-6-30(12)21-25-9-16(22)19(27-21)26-18-8-15(17(10-31)28-29-18)13-2-4-14(5-3-13)33-20(23)24/h2-5,8-10,12,20H,6-7,11H2,1H3,(H,25,26,27,29)
InChIKeyZAKALFUNJBQIMJ-UHFFFAOYSA-N
XLogP3.46
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone
CID 169200838
1-[4-[4-(difluoromethoxy)phenyl]-6-[(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)amino]pyridazin-3-yl]ethanone
CID 169200916
4-[4-(difluoromethoxy)phenyl]-6-N-[5-fluoro-2-(4-fluoropiperidin-1-yl)pyrimidin-4-yl]-3-N-methylpyridazine-3,6-diamine
CID 176801026
4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid
CID 176801035
methyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate
CID 176801018
6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide
CID 169200981
6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-(4-methylphenyl)pyridazine-3-carboxamide
CID 169200870
5-[4-(difluoromethoxy)phenyl]-3-[[2-(4,4-dimethylpiperidin-1-yl)-5-fluoropyrimidin-4-yl]amino]-1H-pyridin-2-one
CID 176800998
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
(3R)-4-[4-(4-fluorophenyl)pyrimidin-2-yl]-3-methylmorpholine
CID 141135548
N-[5-[4-(difluoromethoxy)phenyl]pyridazin-3-yl]-6-fluoro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-amine;molecular hydrogen
CID 169200827
(3R)-3-methyl-4-[4-methyl-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]morpholine
CID 155440037

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde (CID 169200362) is 4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde is CC1COCCN1c1ncc(F)c(Nc2cc(-c3ccc(OC(F)F)cc3)c(C=O)nn2)n1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde?
The InChIKey is ZAKALFUNJBQIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O3/c1-12-11-32-7-6-30(12)21-25-9-16(22)19(27-21)26-18-8-15(17(10-31)28-29-18)13-2-4-14(5-3-13)33-20(23)24/h2-5,8-10,12,20H,6-7,11H2,1H3,(H,25,26,27,29).
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde?
4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde has a molecular weight of 460.42 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde is sourced from PubChem (CID 169200362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).