4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid

C22H21F3N6O4 — CID 176801035

IUPAC4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid
SMILESCC1CN(c2ncc(F)c(Nc3cc(-c4ccc(OC(F)F)cc4)c(C(=O)O)nn3)n2)CC(C)O1
InChIInChI=1S/C22H21F3N6O4/c1-11-9-31(10-12(2)34-11)22-26-8-16(23)19(28-22)27-17-7-15(18(20(32)33)30-29-17)13-3-5-14(6-4-13)35-21(24)25/h3-8,11-12,21H,9-10H2,1-2H3,(H,32,33)(H,26,27,28,29)
InChIKeyICJOHMMPUKLZHL-UHFFFAOYSA-N
MW490.44 g/mol
LogP3.73
Rot. Bonds7

About 4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid

4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid (PubChem CID 176801035) has the molecular formula C22H21F3N6O4 and a molecular weight of 490.44 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid
PubChem CID176801035
Molecular FormulaC22H21F3N6O4
Molecular Weight490.44 g/mol
Exact Mass490.16
IUPAC Name4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid
SMILESCC1CN(c2ncc(F)c(Nc3cc(-c4ccc(OC(F)F)cc4)c(C(=O)O)nn3)n2)CC(C)O1
InChIInChI=1S/C22H21F3N6O4/c1-11-9-31(10-12(2)34-11)22-26-8-16(23)19(28-22)27-17-7-15(18(20(32)33)30-29-17)13-3-5-14(6-4-13)35-21(24)25/h3-8,11-12,21H,9-10H2,1-2H3,(H,32,33)(H,26,27,28,29)
InChIKeyICJOHMMPUKLZHL-UHFFFAOYSA-N
XLogP3.73
TPSA122.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.44
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate
CID 176801018
1-[4-[4-(difluoromethoxy)phenyl]-6-[(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)amino]pyridazin-3-yl]ethanone
CID 169200916
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
1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone
CID 169200838
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-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazine-3-carbaldehyde
CID 169200362
N-[5-[4-(difluoromethoxy)phenyl]-2-methoxy-3-pyridinyl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]pyrimidin-4-amine
CID 176801044
3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 176800965
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine
CID 169200487
N-[5-[4-(difluoromethoxy)phenyl]pyridazin-3-yl]-6-fluoro-2-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-amine;molecular hydrogen
CID 169200827
N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoro-2-pyridinyl]-5-(2-fluoro-4-methoxyphenyl)pyridazin-3-amine
CID 169200451

Frequently Asked Questions

What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid (CID 176801035) is 4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid is CC1CN(c2ncc(F)c(Nc3cc(-c4ccc(OC(F)F)cc4)c(C(=O)O)nn3)n2)CC(C)O1.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid?
The InChIKey is ICJOHMMPUKLZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O4/c1-11-9-31(10-12(2)34-11)22-26-8-16(23)19(28-22)27-17-7-15(18(20(32)33)30-29-17)13-3-5-14(6-4-13)35-21(24)25/h3-8,11-12,21H,9-10H2,1-2H3,(H,32,33)(H,26,27,28,29).
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid?
4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid has a molecular weight of 490.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-6-[[2-(2,6-dimethylmorpholin-4-yl)-5-fluoropyrimidin-4-yl]amino]pyridazine-3-carboxylic acid is sourced from PubChem (CID 176801035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).