N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

C26H21F3N6O2 — CID 71555873

IUPACN-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIInChI=1S/C26H21F3N6O2/c1-15-8-9-20(33-23(36)16-4-2-5-17(10-16)26(27,28)29)12-22(15)24(37)34-21-13-31-25(32-14-21)35-19-7-3-6-18(30)11-19/h2-14H,30H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)
InChIKeyFCXFBAVJAPHCTG-UHFFFAOYSA-N
MW506.49 g/mol
LogP5.63
Rot. Bonds6

About N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide

N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (PubChem CID 71555873) has the molecular formula C26H21F3N6O2 and a molecular weight of 506.49 g/mol. Its IUPAC name is N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
PubChem CID71555873
Molecular FormulaC26H21F3N6O2
Molecular Weight506.49 g/mol
Exact Mass506.17
IUPAC NameN-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIInChI=1S/C26H21F3N6O2/c1-15-8-9-20(33-23(36)16-4-2-5-17(10-16)26(27,28)29)12-22(15)24(37)34-21-13-31-25(32-14-21)35-19-7-3-6-18(30)11-19/h2-14H,30H2,1H3,(H,33,36)(H,34,37)(H,31,32,35)
InChIKeyFCXFBAVJAPHCTG-UHFFFAOYSA-N
XLogP5.63
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.49
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 644241
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N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
6-((Z)-Amino(Imino)Methyl)-N-(4-(Aminomethyl)Phenyl)-4-(Pyrimidin-2-Ylamino)-2-Naphthamide
CID 448605
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
Nilotinib Hydrochloride Anhydrous
CID 16006490
7-Amino-1-methyl-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]-3,4-dihydropyrimido[4,5-d]pyrimidine-2(1H)-one
CID 10062694
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
3-(2-(2-aminopyrimidin-5-yl)ethynyl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11545702
N-{2-[(N,N-Diethylglycyl)amino]-5-(trifluoromethyl)phenyl}-4-methyl-3-[2-(methylamino)quinazolin-6-YL]benzamide
CID 15991575

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The IUPAC name of N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide (CID 71555873) is N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The canonical SMILES for N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1.
What is the InChIKey of N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
The InChIKey is FCXFBAVJAPHCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O2/c1-15-8-9-20(33-23(36)16-4-2-5-17(10-16)26(27,28)29)12-22(15)24(37)34-21-13-31-25(32-14-21)35-19-7-3-6-18(30)11-19/h2-14H,30H2,1H3,(H,33,36)(H,34,37)(H,31,32,35).
What are the key properties of N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide?
N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide has a molecular weight of 506.49 g/mol, XLogP of 5.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminoanilino)pyrimidin-5-yl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide is sourced from PubChem (CID 71555873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).