sodium;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide

C76H69F6N18NaO6 — CID 160775971

IUPACsodium;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide
SMILESC.CCOC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1.Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.[Na+].[OH-]
InChIInChI=1S/C28H22F3N7O.C19H18N4O2.C17H14N4O2.C11H10F3N3.CH4.Na.H2O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;1-3-25-18(24)14-7-6-13(2)17(11-14)23-19-21-10-8-16(22-19)15-5-4-9-20-12-15;1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;;;/h3-16H,1-2H3,(H,35,39)(H,33,36,37);4-12H,3H2,1-2H3,(H,21,22,23);2-10H,1H3,(H,22,23)(H,19,20,21);2-6H,15H2,1H3;1H4;;1H2/q;;;;;+1;/p-1
InChIKeyRZYHCUZOYNWZDA-UHFFFAOYSA-M
MW1467.49 g/mol
LogP13.66
Rot. Bonds16

About sodium;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide

sodium;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide (PubChem CID 160775971) has the molecular formula C76H69F6N18NaO6 and a molecular weight of 1467.49 g/mol. Its IUPAC name is sodium;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide.

Molecular Properties

Compound Namesodium;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide
PubChem CID160775971
Molecular FormulaC76H69F6N18NaO6
Molecular Weight1467.49 g/mol
Exact Mass1466.54
IUPAC Namesodium;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide
SMILESC.CCOC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1.Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.[Na+].[OH-]
InChIInChI=1S/C28H22F3N7O.C19H18N4O2.C17H14N4O2.C11H10F3N3.CH4.Na.H2O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;1-3-25-18(24)14-7-6-13(2)17(11-14)23-19-21-10-8-16(22-19)15-5-4-9-20-12-15;1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;;;/h3-16H,1-2H3,(H,35,39)(H,33,36,37);4-12H,3H2,1-2H3,(H,21,22,23);2-10H,1H3,(H,22,23)(H,19,20,21);2-6H,15H2,1H3;1H4;;1H2/q;;;;;+1;/p-1
InChIKeyRZYHCUZOYNWZDA-UHFFFAOYSA-M
XLogP13.66
TPSA336.46 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001467.49
LogP ≤ 513.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze sodium;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide with MolForge

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Related Compounds

Nilotinib hydrochloride sesquihydrate
CID 155929024
[3-[[7-[[2-Methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate
CID 11365941
hexadecanoic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 56592752
hexanedioic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 56592753
[3-[[7-[Methyl-[3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]methyl acetate
CID 69285215
4-methyl-N-[3-(4-methyl-imidazol-1-yl)-5-trifluoromethyl-phenyl]-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzamide mono benzyl sulfonate salt
CID 86622567
[3-[2-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]anilino]pyrimidin-4-yl]-2-pyridinyl]methyl N-propan-2-ylcarbamate
CID 90096328
cyclohexanecarboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 90214521
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;nonanedioic acid
CID 90214530
benzoic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 90214531
heptanedioic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 90214533
adamantane-1-carboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 90214559

Frequently Asked Questions

What is the IUPAC name of sodium;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide?
The IUPAC name of sodium;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide (CID 160775971) is sodium;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide.
What is the SMILES notation for sodium;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide?
The canonical SMILES for sodium;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide is C.CCOC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1.Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.[Na+].[OH-].
What is the InChIKey of sodium;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide?
The InChIKey is RZYHCUZOYNWZDA-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H22F3N7O.C19H18N4O2.C17H14N4O2.C11H10F3N3.CH4.Na.H2O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;1-3-25-18(24)14-7-6-13(2)17(11-14)23-19-21-10-8-16(22-19)15-5-4-9-20-12-15;1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;;;/h3-16H,1-2H3,(H,35,39)(H,33,36,37);4-12H,3H2,1-2H3,(H,21,22,23);2-10H,1H3,(H,22,23)(H,19,20,21);2-6H,15H2,1H3;1H4;;1H2/q;;;;;+1;/p-1.
What are the key properties of sodium;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide?
sodium;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide has a molecular weight of 1467.49 g/mol, XLogP of 13.66, 16 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;methane;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide is sourced from PubChem (CID 160775971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).