3-(methylideneamino)-1-[3-[6-propan-2-yl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one

C22H27F3N6O — CID 155001401

IUPAC3-(methylideneamino)-1-[3-[6-propan-2-yl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESC=NCCC(=O)N1CCCC(c2cc(C(C)C)nc(Nc3cc(C(F)(F)F)ccn3)n2)C1
InChIInChI=1S/C22H27F3N6O/c1-14(2)17-12-18(15-5-4-10-31(13-15)20(32)7-8-26-3)29-21(28-17)30-19-11-16(6-9-27-19)22(23,24)25/h6,9,11-12,14-15H,3-5,7-8,10,13H2,1-2H3,(H,27,28,29,30)
InChIKeyUOWWYDJRUIFEAS-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.55
Rot. Bonds7

About 3-(methylideneamino)-1-[3-[6-propan-2-yl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one

3-(methylideneamino)-1-[3-[6-propan-2-yl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one (PubChem CID 155001401) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is 3-(methylideneamino)-1-[3-[6-propan-2-yl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(methylideneamino)-1-[3-[6-propan-2-yl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one
PubChem CID155001401
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name3-(methylideneamino)-1-[3-[6-propan-2-yl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one
SMILESC=NCCC(=O)N1CCCC(c2cc(C(C)C)nc(Nc3cc(C(F)(F)F)ccn3)n2)C1
InChIInChI=1S/C22H27F3N6O/c1-14(2)17-12-18(15-5-4-10-31(13-15)20(32)7-8-26-3)29-21(28-17)30-19-11-16(6-9-27-19)22(23,24)25/h6,9,11-12,14-15H,3-5,7-8,10,13H2,1-2H3,(H,27,28,29,30)
InChIKeyUOWWYDJRUIFEAS-UHFFFAOYSA-N
XLogP4.55
TPSA83.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 118740118
2-(methylamino)-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95842844
1-[3-[2-(4-fluoroanilino)pyrimidin-4-yl]piperidin-1-yl]butan-1-one
CID 53140052
1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 155001360
2-amino-1-[(3S)-3-[2-(pyrazin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 95842808
1-[3-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 110256849
3-pyrazol-1-yl-1-[(3S)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 92615571
3-pyrazol-1-yl-1-[(3R)-3-[5-[[3-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]piperidin-1-yl]propan-1-one
CID 92615570
1-[3-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119488101
3-(4-fluorophenyl)-1-[(3S)-3-[2-(pyrimidin-2-ylamino)pyrimidin-4-yl]piperidin-1-yl]propan-1-one
CID 95838020
3-(2-methylimidazol-1-yl)-1-[(3R)-3-[6-propan-2-yl-4-(trifluoromethyl)-[1,2]oxazolo[5,4-b]pyridin-3-yl]piperidin-1-yl]propan-1-one
CID 92565816
N-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide
CID 143546288

Frequently Asked Questions

What is the IUPAC name of 3-(methylideneamino)-1-[3-[6-propan-2-yl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(methylideneamino)-1-[3-[6-propan-2-yl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one (CID 155001401) is 3-(methylideneamino)-1-[3-[6-propan-2-yl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(methylideneamino)-1-[3-[6-propan-2-yl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(methylideneamino)-1-[3-[6-propan-2-yl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one is C=NCCC(=O)N1CCCC(c2cc(C(C)C)nc(Nc3cc(C(F)(F)F)ccn3)n2)C1.
What is the InChIKey of 3-(methylideneamino)-1-[3-[6-propan-2-yl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
The InChIKey is UOWWYDJRUIFEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O/c1-14(2)17-12-18(15-5-4-10-31(13-15)20(32)7-8-26-3)29-21(28-17)30-19-11-16(6-9-27-19)22(23,24)25/h6,9,11-12,14-15H,3-5,7-8,10,13H2,1-2H3,(H,27,28,29,30).
What are the key properties of 3-(methylideneamino)-1-[3-[6-propan-2-yl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one?
3-(methylideneamino)-1-[3-[6-propan-2-yl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one has a molecular weight of 448.49 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylideneamino)-1-[3-[6-propan-2-yl-2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 155001401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).