4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide

C29H22F3N5O — CID 58830110

IUPAC4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(Nc3cccnc3)ncc2c1
InChIInChI=1S/C29H22F3N5O/c1-17-8-9-20(27(38)36-25-7-3-6-24(18(25)2)29(30,31)32)14-23(17)19-10-11-26-21(13-19)15-34-28(37-26)35-22-5-4-12-33-16-22/h3-16H,1-2H3,(H,36,38)(H,34,35,37)
InChIKeyOKAGDBVDTHFSPS-UHFFFAOYSA-N
MW513.52 g/mol
LogP7.32
Rot. Bonds5

About 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide

4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide (PubChem CID 58830110) has the molecular formula C29H22F3N5O and a molecular weight of 513.52 g/mol. Its IUPAC name is 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide
PubChem CID58830110
Molecular FormulaC29H22F3N5O
Molecular Weight513.52 g/mol
Exact Mass513.18
IUPAC Name4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(Nc3cccnc3)ncc2c1
InChIInChI=1S/C29H22F3N5O/c1-17-8-9-20(27(38)36-25-7-3-6-24(18(25)2)29(30,31)32)14-23(17)19-10-11-26-21(13-19)15-34-28(37-26)35-22-5-4-12-33-16-22/h3-16H,1-2H3,(H,36,38)(H,34,35,37)
InChIKeyOKAGDBVDTHFSPS-UHFFFAOYSA-N
XLogP7.32
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.52
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58829132
3-(2-aminoquinazolin-6-yl)-N-[2,4-dimethoxy-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 11525892
3-iodo-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 59381869
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-phenyl-3-(trifluoromethyl)phenyl]benzamide
CID 71211094
3-(2-aminoquinazolin-6-yl)-4-methyl-N-[4-propan-2-yl-2-(trifluoromethyl)phenyl]benzamide
CID 58829992
3-[2-(4-fluoroanilino)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 176903602
N-(2,3-dihydro-1H-inden-4-yl)-4-methyl-3-[2-[4-(3-piperidin-1-ylpropoxy)anilino]quinazolin-6-yl]benzamide
CID 58829472
N-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 58830060
N-[2-[[2-(diethylamino)acetyl]amino]-5-(trifluoromethyl)phenyl]-4-methyl-3-[2-(methylamino)quinazolin-6-yl]benzamide
CID 15991575
3-[2-[3-(diethylamino)propylimino]-4-methyl-3,4-dihydro-1H-quinazolin-6-yl]-4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 143211118
4-methyl-3-[2-(2-piperidin-1-ylethylamino)quinazolin-6-yl]-N-[2-(pyrrolidine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide
CID 58829098
3-(2-aminoquinazolin-6-yl)-N-(2,4-difluorophenyl)-4-methylbenzamide
CID 58829783

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide?
The IUPAC name of 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide (CID 58830110) is 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide?
The canonical SMILES for 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(Nc3cccnc3)ncc2c1.
What is the InChIKey of 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide?
The InChIKey is OKAGDBVDTHFSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N5O/c1-17-8-9-20(27(38)36-25-7-3-6-24(18(25)2)29(30,31)32)14-23(17)19-10-11-26-21(13-19)15-34-28(37-26)35-22-5-4-12-33-16-22/h3-16H,1-2H3,(H,36,38)(H,34,35,37).
What are the key properties of 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide?
4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide has a molecular weight of 513.52 g/mol, XLogP of 7.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-[2-(pyridin-3-ylamino)quinazolin-6-yl]benzamide is sourced from PubChem (CID 58830110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).