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

C76H73F9N16O12 — CID 160619130

IUPAC3-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
SMILESCOCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(OC)c1.CONC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(C)c1.Cc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C28H29F3N6O3.C25H24F3N5O5.C23H20F3N5O4/c1-16-13-17(24(38)33-19-9-11-36(2)12-10-19)7-8-21(16)34-27-32-14-20(28(29,30)31)25(35-27)40-22-6-4-5-18-15-37(3)26(39)23(18)22;1-33-13-15-5-4-6-18(20(15)23(33)35)38-22-16(25(26,27)28)12-30-24(32-22)31-17-8-7-14(11-19(17)37-3)21(34)29-9-10-36-2;1-12-9-13(19(32)30-34-3)7-8-16(12)28-22-27-10-15(23(24,25)26)20(29-22)35-17-6-4-5-14-11-31(2)21(33)18(14)17/h4-8,13-14,19H,9-12,15H2,1-3H3,(H,33,38)(H,32,34,35);4-8,11-12H,9-10,13H2,1-3H3,(H,29,34)(H,30,31,32);4-10H,11H2,1-3H3,(H,30,32)(H,27,28,29)
InChIKeyRGMAHAYNIILDDS-UHFFFAOYSA-N
MW1573.50 g/mol
LogP12.97
Rot. Bonds21

About 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

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 (PubChem CID 160619130) has the molecular formula C76H73F9N16O12 and a molecular weight of 1573.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID160619130
Molecular FormulaC76H73F9N16O12
Molecular Weight1573.50 g/mol
Exact Mass1572.55
IUPAC Name3-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
SMILESCOCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(OC)c1.CONC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(C)c1.Cc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1
InChIInChI=1S/C28H29F3N6O3.C25H24F3N5O5.C23H20F3N5O4/c1-16-13-17(24(38)33-19-9-11-36(2)12-10-19)7-8-21(16)34-27-32-14-20(28(29,30)31)25(35-27)40-22-6-4-5-18-15-37(3)26(39)23(18)22;1-33-13-15-5-4-6-18(20(15)23(33)35)38-22-16(25(26,27)28)12-30-24(32-22)31-17-8-7-14(11-19(17)37-3)21(34)29-9-10-36-2;1-12-9-13(19(32)30-34-3)7-8-16(12)28-22-27-10-15(23(24,25)26)20(29-22)35-17-6-4-5-14-11-31(2)21(33)18(14)17/h4-8,13-14,19H,9-12,15H2,1-3H3,(H,33,38)(H,32,34,35);4-8,11-12H,9-10,13H2,1-3H3,(H,29,34)(H,30,31,32);4-10H,11H2,1-3H3,(H,30,32)(H,27,28,29)
InChIKeyRGMAHAYNIILDDS-UHFFFAOYSA-N
XLogP12.97
TPSA320.28 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001573.50
LogP ≤ 512.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
3-methoxy-N-(1-methylpiperidin-4-yl)-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522530
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
4-[[4-[2-(2-amino-2-oxoethyl)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 58525317
5-methoxy-2-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 134301296
4-[[4-[2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 46196519
2-fluoro-5-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-fluoro-5-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide;3-methoxy-4-[[4-[(2-methoxy-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R)-1-methylpiperidin-3-yl]benzamide
CID 159108819
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
3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-pyrimidin-2-ylpiperidin-4-yl)benzamide
CID 58522548
(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
3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522603
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[(3-oxo-1,2-dihydroinden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522579

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(OC)c1.CONC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(C)c1.Cc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(Oc2cccc3c2C(=O)N(C)C3)n1.
What is the InChIKey of 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?
The InChIKey is RGMAHAYNIILDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O3.C25H24F3N5O5.C23H20F3N5O4/c1-16-13-17(24(38)33-19-9-11-36(2)12-10-19)7-8-21(16)34-27-32-14-20(28(29,30)31)25(35-27)40-22-6-4-5-18-15-37(3)26(39)23(18)22;1-33-13-15-5-4-6-18(20(15)23(33)35)38-22-16(25(26,27)28)12-30-24(32-22)31-17-8-7-14(11-19(17)37-3)21(34)29-9-10-36-2;1-12-9-13(19(32)30-34-3)7-8-16(12)28-22-27-10-15(23(24,25)26)20(29-22)35-17-6-4-5-14-11-31(2)21(33)18(14)17/h4-8,13-14,19H,9-12,15H2,1-3H3,(H,33,38)(H,32,34,35);4-8,11-12H,9-10,13H2,1-3H3,(H,29,34)(H,30,31,32);4-10H,11H2,1-3H3,(H,30,32)(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 1573.50 g/mol, XLogP of 12.97, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160619130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).