but-2-enedioic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C32H26F3N7O5 — CID 67998066

IUPACbut-2-enedioic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.O=C(O)C=CC(=O)O
InChIInChI=1S/C28H22F3N7O.C4H4O4/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;5-3(6)1-2-4(7)8/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1-2H,(H,5,6)(H,7,8)
InChIKeyGMHRKJOFIIHCNX-UHFFFAOYSA-N
MW645.60 g/mol
LogP6.07
Rot. Bonds8

About but-2-enedioic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

but-2-enedioic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 67998066) has the molecular formula C32H26F3N7O5 and a molecular weight of 645.60 g/mol. Its IUPAC name is but-2-enedioic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound Namebut-2-enedioic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID67998066
Molecular FormulaC32H26F3N7O5
Molecular Weight645.60 g/mol
Exact Mass645.19
IUPAC Namebut-2-enedioic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.O=C(O)C=CC(=O)O
InChIInChI=1S/C28H22F3N7O.C4H4O4/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;5-3(6)1-2-4(7)8/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1-2H,(H,5,6)(H,7,8)
InChIKeyGMHRKJOFIIHCNX-UHFFFAOYSA-N
XLogP6.07
TPSA172.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.60
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Nilotinib
CID 644241
Bafetinib
CID 11387605
Radotinib
CID 16063245
Jnk-IN-8
CID 57340686
Nilotinib Hydrochloride Anhydrous
CID 16006490
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
4-Methyl-3-(4-(pyridin-3-yl) pyrimidin-2-ylamino)-N-(3-(trifluoro methyl) phenyl) benzamide (A2)
CID 11316850
4-Methyl-n-phenyl-3-((3-(4-pyrimidinyl)-2-pyridinyl)amino)benzamide
CID 11617856
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 11648060
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)benzamide
CID 11678175
Ddr-trk-1
CID 121231414

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of but-2-enedioic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 67998066) is but-2-enedioic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for but-2-enedioic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for but-2-enedioic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is GMHRKJOFIIHCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N7O.C4H4O4/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;5-3(6)1-2-4(7)8/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
but-2-enedioic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 645.60 g/mol, XLogP of 6.07, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 67998066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).