3-[2-[2-(2-hydroxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C27H23F3N6O2 — CID 51037825

IUPAC3-[2-[2-(2-hydroxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NCCO)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H23F3N6O2/c1-17-3-5-21(9-20(17)6-4-19-13-32-26(33-14-19)31-7-8-37)25(38)35-23-10-22(27(28,29)30)11-24(12-23)36-15-18(2)34-16-36/h3,5,9-16,37H,7-8H2,1-2H3,(H,35,38)(H,31,32,33)
InChIKeyVWCSBXLDSKERLY-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.35
Rot. Bonds6

About 3-[2-[2-(2-hydroxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[2-[2-(2-hydroxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 51037825) has the molecular formula C27H23F3N6O2 and a molecular weight of 520.52 g/mol. Its IUPAC name is 3-[2-[2-(2-hydroxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-[2-(2-hydroxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID51037825
Molecular FormulaC27H23F3N6O2
Molecular Weight520.52 g/mol
Exact Mass520.18
IUPAC Name3-[2-[2-(2-hydroxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NCCO)nc4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C27H23F3N6O2/c1-17-3-5-21(9-20(17)6-4-19-13-32-26(33-14-19)31-7-8-37)25(38)35-23-10-22(27(28,29)30)11-24(12-23)36-15-18(2)34-16-36/h3,5,9-16,37H,7-8H2,1-2H3,(H,35,38)(H,31,32,33)
InChIKeyVWCSBXLDSKERLY-UHFFFAOYSA-N
XLogP4.35
TPSA104.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[2-(2-hydroxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nilotinib
CID 644241
Bafetinib
CID 11387605
Radotinib
CID 16063245
Nilotinib Hydrochloride Anhydrous
CID 16006490
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
3-(2-(3H-imidazo[4,5-b]pyridin-6-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11625929
5-[(5-{[4-{[4-(2-Hydroxyethyl)piperazin-1-Yl]methyl}-3-(Trifluoromethyl)phenyl]carbamoyl}-2-Methylphenyl)ethynyl]-1-Methyl-1h-Imidazole-2-Carboxamide
CID 24863123
5-((5-(4-((4-(2-hydroxyethyl)piperazin-1-yl)methyl)-3-(trifluoromethyl)phenylcarbamoyl)-2-methylphenyl)ethynyl)-N,1-dimethyl-1H-imidazole-2-carboxamide
CID 46864270
3-(2-imidazo[1,2-a]pyrazin-5-ylethynyl)-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 71605047
N-[3-(2-acetamidoimidazo[1,2-a]pyridin-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 56929808
N-(2-amino-5-pyrimidinyl)-2-methyl-5-(((3-(trifluoromethyl)phenyl)carbonyl)amino)benzamide
CID 15950748
Aminopyrimidine amide, 13e
CID 16118605

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-hydroxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-[2-(2-hydroxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 51037825) is 3-[2-[2-(2-hydroxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-[2-(2-hydroxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-[2-(2-hydroxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc(NCCO)nc4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[2-[2-(2-hydroxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VWCSBXLDSKERLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6O2/c1-17-3-5-21(9-20(17)6-4-19-13-32-26(33-14-19)31-7-8-37)25(38)35-23-10-22(27(28,29)30)11-24(12-23)36-15-18(2)34-16-36/h3,5,9-16,37H,7-8H2,1-2H3,(H,35,38)(H,31,32,33).
What are the key properties of 3-[2-[2-(2-hydroxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[2-[2-(2-hydroxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 520.52 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-hydroxyethylamino)pyrimidin-5-yl]ethynyl]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 51037825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).