methyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate

C23H22F4N6O4 — CID 176801018

IUPACmethyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(Nc2nc(N3C[C@@H](C)O[C@@H](C)C3)ncc2F)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H22F4N6O4/c1-12-10-33(11-13(2)36-12)22-28-9-17(24)20(30-22)29-18-8-16(19(32-31-18)21(34)35-3)14-4-6-15(7-5-14)37-23(25,26)27/h4-9,12-13H,10-11H2,1-3H3,(H,28,29,30,31)/t12-,13+
InChIKeyWKOXAGHUQIAYQN-BETUJISGSA-N
MW522.46 g/mol
LogP4.12
Rot. Bonds6

About methyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate

methyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate (PubChem CID 176801018) has the molecular formula C23H22F4N6O4 and a molecular weight of 522.46 g/mol. Its IUPAC name is methyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate
PubChem CID176801018
Molecular FormulaC23H22F4N6O4
Molecular Weight522.46 g/mol
Exact Mass522.16
IUPAC Namemethyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate
SMILESCOC(=O)c1nnc(Nc2nc(N3C[C@@H](C)O[C@@H](C)C3)ncc2F)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H22F4N6O4/c1-12-10-33(11-13(2)36-12)22-28-9-17(24)20(30-22)29-18-8-16(19(32-31-18)21(34)35-3)14-4-6-15(7-5-14)37-23(25,26)27/h4-9,12-13H,10-11H2,1-3H3,(H,28,29,30,31)/t12-,13+
InChIKeyWKOXAGHUQIAYQN-BETUJISGSA-N
XLogP4.12
TPSA111.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate with MolForge

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Related Compounds

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
3-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-5-[4-(trifluoromethoxy)phenyl]-1H-pyridin-2-one
CID 176800965
1-[4-[4-(difluoromethoxy)phenyl]-6-[(5-fluoro-2-morpholin-4-ylpyrimidin-4-yl)amino]pyridazin-3-yl]ethanone
CID 169200916
1-[4-[4-(difluoromethoxy)phenyl]-6-[[5-fluoro-2-(3-methylmorpholin-4-yl)pyrimidin-4-yl]amino]pyridazin-3-yl]ethanone
CID 169200838
2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-[5-(2-fluoro-4-methoxyphenyl)pyridazin-3-yl]pyrimidin-4-amine
CID 169200487
(2R,6S)-4-[4-[6-fluoro-4-methoxy-8-[4-(trifluoromethoxy)phenyl]quinolin-3-yl]phenyl]-2,6-dimethylmorpholine
CID 118407391
N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoro-2-pyridinyl]-5-(2-fluoro-4-methoxyphenyl)pyridazin-3-amine
CID 169200451
N-[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]-2-methyl-3-[4-(trifluoromethoxy)phenyl]benzamide;hydrochloride
CID 66723750
N-[1-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]piperidin-4-yl]-2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzamide
CID 118155414
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[2-fluoro-5-(2-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrimidin-4-amine
CID 169200639
N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-fluoro-4-pyridinyl]-5-(4-ethoxyphenyl)pyridazin-3-amine
CID 169200751

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate?
The IUPAC name of methyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate (CID 176801018) is methyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate.
What is the SMILES notation for methyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate?
The canonical SMILES for methyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate is COC(=O)c1nnc(Nc2nc(N3C[C@@H](C)O[C@@H](C)C3)ncc2F)cc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of methyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate?
The InChIKey is WKOXAGHUQIAYQN-BETUJISGSA-N. The full InChI is InChI=1S/C23H22F4N6O4/c1-12-10-33(11-13(2)36-12)22-28-9-17(24)20(30-22)29-18-8-16(19(32-31-18)21(34)35-3)14-4-6-15(7-5-14)37-23(25,26)27/h4-9,12-13H,10-11H2,1-3H3,(H,28,29,30,31)/t12-,13+.
What are the key properties of methyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate?
methyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate has a molecular weight of 522.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxylate is sourced from PubChem (CID 176801018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).