5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C25H24F3N5O4 — CID 58522670

IUPAC5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N(C)C)c(C)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C25H24F3N5O4/c1-13-9-17(19(36-5)10-15(13)22(34)32(2)3)30-24-29-11-16(25(26,27)28)21(31-24)37-18-8-6-7-14-12-33(4)23(35)20(14)18/h6-11H,12H2,1-5H3,(H,29,30,31)
InChIKeyVSQXBPCOYYTTIC-UHFFFAOYSA-N
MW515.49 g/mol
LogP4.64
Rot. Bonds6

About 5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58522670) has the molecular formula C25H24F3N5O4 and a molecular weight of 515.49 g/mol. Its IUPAC name is 5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID58522670
Molecular FormulaC25H24F3N5O4
Molecular Weight515.49 g/mol
Exact Mass515.18
IUPAC Name5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1cc(C(=O)N(C)C)c(C)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C25H24F3N5O4/c1-13-9-17(19(36-5)10-15(13)22(34)32(2)3)30-24-29-11-16(25(26,27)28)21(31-24)37-18-8-6-7-14-12-33(4)23(35)20(14)18/h6-11H,12H2,1-5H3,(H,29,30,31)
InChIKeyVSQXBPCOYYTTIC-UHFFFAOYSA-N
XLogP4.64
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 134301296
(E)-3-[3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-N,N-dimethylbut-2-enamide
CID 58522574
2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzaldehyde
CID 167227161
2-chloro-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522527
2-fluoro-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522613
7-[2-[5-fluoro-2-methoxy-4-[(3R)-1-methylpyrrolidin-3-yl]oxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
CID 129214221
2-fluoro-5-methoxy-N-[(3R,4R)-3-methoxypiperidin-4-yl]-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 134301548
2-methyl-7-[2-[2-methyl-4-[2-[(1-methylpiperidin-4-yl)amino]acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-3H-isoindol-1-one
CID 134301405
N-[(3R)-3-fluoropiperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 162569486
3-methoxy-N,N-dimethyl-4-[[4-[(3-methyl-1,4-dihydro-2,3-benzoxazin-8-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 70671307
3-methoxy-N-(2-methoxyethyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methoxy-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 160619130
4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-5-methoxy-2-methylbenzamide
CID 58522604

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 58522670) is 5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is COc1cc(C(=O)N(C)C)c(C)cc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.
What is the InChIKey of 5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is VSQXBPCOYYTTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O4/c1-13-9-17(19(36-5)10-15(13)22(34)32(2)3)30-24-29-11-16(25(26,27)28)21(31-24)37-18-8-6-7-14-12-33(4)23(35)20(14)18/h6-11H,12H2,1-5H3,(H,29,30,31).
What are the key properties of 5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 515.49 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N,N,2-trimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58522670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).