2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid

C27H30F3N5O5 — CID 117076920

IUPAC2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N5O3.C2HF3O2/c1-17-16-27-24(15-22(17)28-20-7-5-4-6-19(20)25(31)26-2)29-21-9-8-18(14-23(21)32-3)30-10-12-33-13-11-30;3-2(4,5)1(6)7/h4-9,14-16H,10-13H2,1-3H3,(H,26,31)(H2,27,28,29);(H,6,7)
InChIKeyVHFALQAWSLUGCT-UHFFFAOYSA-N
MW561.56 g/mol
LogP4.72
Rot. Bonds7

About 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid

2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 117076920) has the molecular formula C27H30F3N5O5 and a molecular weight of 561.56 g/mol. Its IUPAC name is 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID117076920
Molecular FormulaC27H30F3N5O5
Molecular Weight561.56 g/mol
Exact Mass561.22
IUPAC Name2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C.O=C(O)C(F)(F)F
InChIInChI=1S/C25H29N5O3.C2HF3O2/c1-17-16-27-24(15-22(17)28-20-7-5-4-6-19(20)25(31)26-2)29-21-9-8-18(14-23(21)32-3)30-10-12-33-13-11-30;3-2(4,5)1(6)7/h4-9,14-16H,10-13H2,1-3H3,(H,26,31)(H2,27,28,29);(H,6,7)
InChIKeyVHFALQAWSLUGCT-UHFFFAOYSA-N
XLogP4.72
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.56
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid
CID 131865374
5-fluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;1-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]phenyl]ethanone
CID 157103226
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]-N-[2-(methylcarbamoyl)phenyl]benzamide
CID 25072546
2-N-(2-methoxy-4-morpholin-4-ylphenyl)-5-methyl-4-N-(2-phenylpropan-2-yl)pyridine-2,4-diamine
CID 58155079
N-[2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]phenyl]acetamide
CID 66957852
7-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-2-methyl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
CID 117074192
2-[[5-isocyano-2-[2-methoxy-4-(1-methylidene-1-oxo-1,4-thiazinan-4-yl)anilino]-4-pyridinyl]amino]-N-methylbenzamide
CID 58155179
3-methoxy-N,N-dimethyl-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 117074531
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-4,5-difluoro-N-methylbenzamide;4,5-difluoro-2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;2-methoxy-4-morpholin-4-ylaniline
CID 158638364
2-[[4-(2-methoxy-4-morpholin-4-ylanilino)imidazo[1,2-a][1,3,5]triazin-2-yl]amino]-N-methylbenzamide
CID 118725432
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155527161
2-[[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)-4-pyridinyl]amino]methyl]benzamide
CID 69090152

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid (CID 117076920) is 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid is CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is VHFALQAWSLUGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3.C2HF3O2/c1-17-16-27-24(15-22(17)28-20-7-5-4-6-19(20)25(31)26-2)29-21-9-8-18(14-23(21)32-3)30-10-12-33-13-11-30;3-2(4,5)1(6)7/h4-9,14-16H,10-13H2,1-3H3,(H,26,31)(H2,27,28,29);(H,6,7).
What are the key properties of 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid?
2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 561.56 g/mol, XLogP of 4.72, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxy-4-morpholin-4-ylanilino)-5-methyl-4-pyridinyl]amino]-N-methylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117076920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).