4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]morpholine;2-methylpyridine

C23H23F3N6O — CID 157045972

IUPAC4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]morpholine;2-methylpyridine
SMILESCc1ccccn1.Cc1nc2nc(N3CCOCC3)nc(C3=C=C(C(F)(F)F)C3)c2nc1C
InChIInChI=1S/C17H16F3N5O.C6H7N/c1-9-10(2)22-15-14(21-9)13(11-7-12(8-11)17(18,19)20)23-16(24-15)25-3-5-26-6-4-25;1-6-4-2-3-5-7-6/h3-7H2,1-2H3;2-5H,1H3
InChIKeyXDFNCXMWIRITJG-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.14
Rot. Bonds2

About 4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]morpholine;2-methylpyridine

4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]morpholine;2-methylpyridine (PubChem CID 157045972) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is 4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]morpholine;2-methylpyridine.

Molecular Properties

Compound Name4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]morpholine;2-methylpyridine
PubChem CID157045972
Molecular FormulaC23H23F3N6O
Molecular Weight456.47 g/mol
Exact Mass456.19
IUPAC Name4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]morpholine;2-methylpyridine
SMILESCc1ccccn1.Cc1nc2nc(N3CCOCC3)nc(C3=C=C(C(F)(F)F)C3)c2nc1C
InChIInChI=1S/C17H16F3N5O.C6H7N/c1-9-10(2)22-15-14(21-9)13(11-7-12(8-11)17(18,19)20)23-16(24-15)25-3-5-26-6-4-25;1-6-4-2-3-5-7-6/h3-7H2,1-2H3;2-5H,1H3
InChIKeyXDFNCXMWIRITJG-UHFFFAOYSA-N
XLogP4.14
TPSA76.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6,7-dimethyl-4-(6-methyl-3-pyridinyl)pteridin-2-yl]morpholine
CID 157045468
2-methylpyridine;4-[7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]morpholine
CID 157045729
4-[4-(2,4-difluorophenyl)-6,7-dimethylpteridin-2-yl]-1,4-oxazepane
CID 166122258
1-cyclopropylpyrazole;4-[2,3-dimethyl-5-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pyrido[3,4-b]pyrazin-7-yl]morpholine;ethane
CID 157045875
1-(difluoromethyl)pyrazole;4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]-6,7-dimethylpteridin-2-yl]morpholine
CID 166122147
4-[6,7-dimethyl-4-[3-(trifluoromethyl)azetidin-1-yl]pteridin-2-yl]morpholine;1-methylpyrazole
CID 157045447
1,4-dioxane;2-methylpyridine
CID 158048361
4-[4-(3-fluoroazetidin-1-yl)-6,7-dimethylpteridin-2-yl]morpholine
CID 157045389
4-[4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 112912286
(2S)-4-[4-(4-chloro-2,5-difluorophenyl)-6,7-dimethylpteridin-2-yl]-2-(2-methyl-4-pyridinyl)morpholine
CID 157045863
4-[7-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]morpholine
CID 157045730
(2S)-4-[6,7-dimethyl-4-(6-methyl-3-pyridinyl)pteridin-2-yl]-2-(1-methylpyrazol-4-yl)morpholine
CID 157045160

Frequently Asked Questions

What is the IUPAC name of 4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]morpholine;2-methylpyridine?
The IUPAC name of 4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]morpholine;2-methylpyridine (CID 157045972) is 4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]morpholine;2-methylpyridine.
What is the SMILES notation for 4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]morpholine;2-methylpyridine?
The canonical SMILES for 4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]morpholine;2-methylpyridine is Cc1ccccn1.Cc1nc2nc(N3CCOCC3)nc(C3=C=C(C(F)(F)F)C3)c2nc1C.
What is the InChIKey of 4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]morpholine;2-methylpyridine?
The InChIKey is XDFNCXMWIRITJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O.C6H7N/c1-9-10(2)22-15-14(21-9)13(11-7-12(8-11)17(18,19)20)23-16(24-15)25-3-5-26-6-4-25;1-6-4-2-3-5-7-6/h3-7H2,1-2H3;2-5H,1H3.
What are the key properties of 4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]morpholine;2-methylpyridine?
4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]morpholine;2-methylpyridine has a molecular weight of 456.47 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6,7-dimethyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]morpholine;2-methylpyridine is sourced from PubChem (CID 157045972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).