4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide

C31H33F3N6O — CID 58829670

IUPAC4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4N(C)C4CCN(C)CC4)ccc3C)ccc2n1
InChIInChI=1S/C31H33F3N6O/c1-19-5-6-21(16-25(19)20-7-9-26-22(15-20)18-36-30(35-2)38-26)29(41)37-27-17-23(31(32,33)34)8-10-28(27)40(4)24-11-13-39(3)14-12-24/h5-10,15-18,24H,11-14H2,1-4H3,(H,37,41)(H,35,36,38)
InChIKeyUHHCNGVUQJZZCM-UHFFFAOYSA-N
MW562.64 g/mol
LogP6.45
Rot. Bonds6

About 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 58829670) has the molecular formula C31H33F3N6O and a molecular weight of 562.64 g/mol. Its IUPAC name is 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
PubChem CID58829670
Molecular FormulaC31H33F3N6O
Molecular Weight562.64 g/mol
Exact Mass562.27
IUPAC Name4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
SMILESCNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4N(C)C4CCN(C)CC4)ccc3C)ccc2n1
InChIInChI=1S/C31H33F3N6O/c1-19-5-6-21(16-25(19)20-7-9-26-22(15-20)18-36-30(35-2)38-26)29(41)37-27-17-23(31(32,33)34)8-10-28(27)40(4)24-11-13-39(3)14-12-24/h5-10,15-18,24H,11-14H2,1-4H3,(H,37,41)(H,35,36,38)
InChIKeyUHHCNGVUQJZZCM-UHFFFAOYSA-N
XLogP6.45
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.64
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-(dimethylamino)butylamino]-4-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 69465278
2-fluoro-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 58829062
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
CID 59374396
4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[5-methyl-2-[(2-pyrrolidin-1-ylacetyl)amino]phenyl]benzamide
CID 58829986
4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[3-(2-methylpyrrolidin-1-yl)-2-pyridinyl]benzamide
CID 58829773
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58829132
2-[(3S)-1-ethylpiperidin-3-yl]oxy-N-[4-methyl-3-[2-(methylamino)quinazolin-6-yl]phenyl]-5-(trifluoromethyl)benzamide
CID 58829968
3-[2-(4-fluoroanilino)quinazolin-6-yl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 176903602
3-fluoro-5-[[3-[4-(methylamino)-1,3,5-triazin-2-yl]-2-pyridinyl]oxy]-N-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
CID 58588012

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide (CID 58829670) is 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide is CNc1ncc2cc(-c3cc(C(=O)Nc4cc(C(F)(F)F)ccc4N(C)C4CCN(C)CC4)ccc3C)ccc2n1.
What is the InChIKey of 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UHHCNGVUQJZZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O/c1-19-5-6-21(16-25(19)20-7-9-26-22(15-20)18-36-30(35-2)38-26)29(41)37-27-17-23(31(32,33)34)8-10-28(27)40(4)24-11-13-39(3)14-12-24/h5-10,15-18,24H,11-14H2,1-4H3,(H,37,41)(H,35,36,38).
What are the key properties of 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 562.64 g/mol, XLogP of 6.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[2-[methyl-(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58829670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).