N-[3-(2-aminoquinazolin-6-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-ylbenzamide;6-[3-amino-5-(trifluoromethyl)phenyl]quinazolin-2-amine;3-propan-2-ylbenzoic acid

C50H44F6N8O3 — CID 158664277

IUPACN-[3-(2-aminoquinazolin-6-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-ylbenzamide;6-[3-amino-5-(trifluoromethyl)phenyl]quinazolin-2-amine;3-propan-2-ylbenzoic acid
SMILESCC(C)c1cccc(C(=O)Nc2cc(-c3ccc4nc(N)ncc4c3)cc(C(F)(F)F)c2)c1.CC(C)c1cccc(C(=O)O)c1.Nc1cc(-c2ccc3nc(N)ncc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4O.C15H11F3N4.C10H12O2/c1-14(2)15-4-3-5-17(8-15)23(33)31-21-11-18(10-20(12-21)25(26,27)28)16-6-7-22-19(9-16)13-30-24(29)32-22;16-15(17,18)11-4-9(5-12(19)6-11)8-1-2-13-10(3-8)7-21-14(20)22-13;1-7(2)8-4-3-5-9(6-8)10(11)12/h3-14H,1-2H3,(H,31,33)(H2,29,30,32);1-7H,19H2,(H2,20,21,22);3-7H,1-2H3,(H,11,12)
InChIKeyIDDQVQSNFFLQKG-UHFFFAOYSA-N
MW918.94 g/mol
LogP12.26
Rot. Bonds7

About N-[3-(2-aminoquinazolin-6-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-ylbenzamide;6-[3-amino-5-(trifluoromethyl)phenyl]quinazolin-2-amine;3-propan-2-ylbenzoic acid

N-[3-(2-aminoquinazolin-6-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-ylbenzamide;6-[3-amino-5-(trifluoromethyl)phenyl]quinazolin-2-amine;3-propan-2-ylbenzoic acid (PubChem CID 158664277) has the molecular formula C50H44F6N8O3 and a molecular weight of 918.94 g/mol. Its IUPAC name is N-[3-(2-aminoquinazolin-6-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-ylbenzamide;6-[3-amino-5-(trifluoromethyl)phenyl]quinazolin-2-amine;3-propan-2-ylbenzoic acid.

Molecular Properties

Compound NameN-[3-(2-aminoquinazolin-6-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-ylbenzamide;6-[3-amino-5-(trifluoromethyl)phenyl]quinazolin-2-amine;3-propan-2-ylbenzoic acid
PubChem CID158664277
Molecular FormulaC50H44F6N8O3
Molecular Weight918.94 g/mol
Exact Mass918.34
IUPAC NameN-[3-(2-aminoquinazolin-6-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-ylbenzamide;6-[3-amino-5-(trifluoromethyl)phenyl]quinazolin-2-amine;3-propan-2-ylbenzoic acid
SMILESCC(C)c1cccc(C(=O)Nc2cc(-c3ccc4nc(N)ncc4c3)cc(C(F)(F)F)c2)c1.CC(C)c1cccc(C(=O)O)c1.Nc1cc(-c2ccc3nc(N)ncc3c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4O.C15H11F3N4.C10H12O2/c1-14(2)15-4-3-5-17(8-15)23(33)31-21-11-18(10-20(12-21)25(26,27)28)16-6-7-22-19(9-16)13-30-24(29)32-22;16-15(17,18)11-4-9(5-12(19)6-11)8-1-2-13-10(3-8)7-21-14(20)22-13;1-7(2)8-4-3-5-9(6-8)10(11)12/h3-14H,1-2H3,(H,31,33)(H2,29,30,32);1-7H,19H2,(H2,20,21,22);3-7H,1-2H3,(H,11,12)
InChIKeyIDDQVQSNFFLQKG-UHFFFAOYSA-N
XLogP12.26
TPSA196.02 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.94
LogP ≤ 512.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-(2-aminoquinazolin-6-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-ylbenzamide;6-[3-amino-5-(trifluoromethyl)phenyl]quinazolin-2-amine;3-propan-2-ylbenzoic acid with MolForge

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Related Compounds

3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)-phenyl)benzamide
CID 11711497
3,5-Dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316960
5-(3,5-Difluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53318248
5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53319610
5-[3-(Trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53326157
4-[4-(2-Oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid
CID 56659569
3-((3-(3-Ethylureido)-5-(2-methylpyridin-4-yl)isoquinolin-8-yl)amino)benzoic acid
CID 67450151
5-(3-Carbamoylphenyl)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57399667
5-Anilinobenzo[c][2,7]naphthyridine-8-carboxylic acid
CID 50942634
3-Ethoxy-5-[3-(trifluoromethyl)anilino]pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53322237
3-(Methylamino)-5-(phenylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 57500641

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoquinazolin-6-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-ylbenzamide;6-[3-amino-5-(trifluoromethyl)phenyl]quinazolin-2-amine;3-propan-2-ylbenzoic acid?
The IUPAC name of N-[3-(2-aminoquinazolin-6-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-ylbenzamide;6-[3-amino-5-(trifluoromethyl)phenyl]quinazolin-2-amine;3-propan-2-ylbenzoic acid (CID 158664277) is N-[3-(2-aminoquinazolin-6-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-ylbenzamide;6-[3-amino-5-(trifluoromethyl)phenyl]quinazolin-2-amine;3-propan-2-ylbenzoic acid.
What is the SMILES notation for N-[3-(2-aminoquinazolin-6-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-ylbenzamide;6-[3-amino-5-(trifluoromethyl)phenyl]quinazolin-2-amine;3-propan-2-ylbenzoic acid?
The canonical SMILES for N-[3-(2-aminoquinazolin-6-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-ylbenzamide;6-[3-amino-5-(trifluoromethyl)phenyl]quinazolin-2-amine;3-propan-2-ylbenzoic acid is CC(C)c1cccc(C(=O)Nc2cc(-c3ccc4nc(N)ncc4c3)cc(C(F)(F)F)c2)c1.CC(C)c1cccc(C(=O)O)c1.Nc1cc(-c2ccc3nc(N)ncc3c2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-(2-aminoquinazolin-6-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-ylbenzamide;6-[3-amino-5-(trifluoromethyl)phenyl]quinazolin-2-amine;3-propan-2-ylbenzoic acid?
The InChIKey is IDDQVQSNFFLQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O.C15H11F3N4.C10H12O2/c1-14(2)15-4-3-5-17(8-15)23(33)31-21-11-18(10-20(12-21)25(26,27)28)16-6-7-22-19(9-16)13-30-24(29)32-22;16-15(17,18)11-4-9(5-12(19)6-11)8-1-2-13-10(3-8)7-21-14(20)22-13;1-7(2)8-4-3-5-9(6-8)10(11)12/h3-14H,1-2H3,(H,31,33)(H2,29,30,32);1-7H,19H2,(H2,20,21,22);3-7H,1-2H3,(H,11,12).
What are the key properties of N-[3-(2-aminoquinazolin-6-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-ylbenzamide;6-[3-amino-5-(trifluoromethyl)phenyl]quinazolin-2-amine;3-propan-2-ylbenzoic acid?
N-[3-(2-aminoquinazolin-6-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-ylbenzamide;6-[3-amino-5-(trifluoromethyl)phenyl]quinazolin-2-amine;3-propan-2-ylbenzoic acid has a molecular weight of 918.94 g/mol, XLogP of 12.26, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoquinazolin-6-yl)-5-(trifluoromethyl)phenyl]-3-propan-2-ylbenzamide;6-[3-amino-5-(trifluoromethyl)phenyl]quinazolin-2-amine;3-propan-2-ylbenzoic acid is sourced from PubChem (CID 158664277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).