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

C76H73F9N16O11 — CID 159104918

IUPACN,3-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(C)c1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(OC)c1.COCCN1CCC(NC(=O)c2ccc(Nc3ncc(C(F)(F)F)c(Oc4cccc5c4C(=O)N(C)C5)n3)c(C)c2)CC1
InChIInChI=1S/C30H33F3N6O4.C23H20F3N5O4.C23H20F3N5O3/c1-18-15-19(26(40)35-21-9-11-39(12-10-21)13-14-42-3)7-8-23(18)36-29-34-16-22(30(31,32)33)27(37-29)43-24-6-4-5-20-17-38(2)28(41)25(20)24;1-27-19(32)12-7-8-15(17(9-12)34-3)29-22-28-10-14(23(24,25)26)20(30-22)35-16-6-4-5-13-11-31(2)21(33)18(13)16;1-12-9-13(19(32)27-2)7-8-16(12)29-22-28-10-15(23(24,25)26)20(30-22)34-17-6-4-5-14-11-31(3)21(33)18(14)17/h4-8,15-16,21H,9-14,17H2,1-3H3,(H,35,40)(H,34,36,37);4-10H,11H2,1-3H3,(H,27,32)(H,28,29,30);4-10H,11H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyKDTJJESIHIOCKW-UHFFFAOYSA-N
MW1557.50 g/mol
LogP13.04
Rot. Bonds20

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

N,3-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 159104918) has the molecular formula C76H73F9N16O11 and a molecular weight of 1557.50 g/mol. Its IUPAC name is N,3-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN,3-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
PubChem CID159104918
Molecular FormulaC76H73F9N16O11
Molecular Weight1557.50 g/mol
Exact Mass1556.55
IUPAC NameN,3-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(C)c1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(OC)c1.COCCN1CCC(NC(=O)c2ccc(Nc3ncc(C(F)(F)F)c(Oc4cccc5c4C(=O)N(C)C5)n3)c(C)c2)CC1
InChIInChI=1S/C30H33F3N6O4.C23H20F3N5O4.C23H20F3N5O3/c1-18-15-19(26(40)35-21-9-11-39(12-10-21)13-14-42-3)7-8-23(18)36-29-34-16-22(30(31,32)33)27(37-29)43-24-6-4-5-20-17-38(2)28(41)25(20)24;1-27-19(32)12-7-8-15(17(9-12)34-3)29-22-28-10-14(23(24,25)26)20(30-22)35-16-6-4-5-13-11-31(2)21(33)18(13)16;1-12-9-13(19(32)27-2)7-8-16(12)29-22-28-10-15(23(24,25)26)20(30-22)34-17-6-4-5-14-11-31(3)21(33)18(14)17/h4-8,15-16,21H,9-14,17H2,1-3H3,(H,35,40)(H,34,36,37);4-10H,11H2,1-3H3,(H,27,32)(H,28,29,30);4-10H,11H2,1-3H3,(H,27,32)(H,28,29,30)
InChIKeyKDTJJESIHIOCKW-UHFFFAOYSA-N
XLogP13.04
TPSA311.05 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001557.50
LogP ≤ 513.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze N,3-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide with MolForge

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Related Compounds

Ifebemtinib
CID 46207957
2-(2,6-Dioxopiperidin-3-yl)-4-[9-[4-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]-9-oxononoxy]isoindole-1,3-dione
CID 146552504
3-Methoxy-N-(1-methylpiperidin-4-yl)-4-((4-((3-oxo-2,3-dihydro-1H-inden-4-yl)oxy)-5-(trifluoromethyl)pyrimidin-2-yl)amino)benzamide
CID 58522530
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl]-3-{2-[2-(2-{[3-methoxy-4-({4-[(3-oxo-2,3-dihydro-1H-inden-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl}amino)phenyl]formamido}ethoxy)ethoxy]ethoxy}propanamide
CID 137628657
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46196526
N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46207955
4-[[4-[(1,2-dimethyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxybenzamide
CID 46208090
7-[2-[4-[(dimethylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
CID 46208092
7-[2-[2-methoxy-4-(pyrrolidin-1-ylmethyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-2-methyl-3H-isoindol-1-one
CID 46208227
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
CID 46208359
2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)-4-[[5-(trifluoromethyl)-4-(1,1,2-trimethyl-3-oxoisoindol-4-yl)oxypyrimidin-2-yl]amino]benzamide
CID 46208360
N-[2-(dimethylamino)ethyl]-2-fluoro-5-methoxy-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 46208362

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N,3-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 159104918) is N,3-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N,3-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N,3-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(C)c1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(Oc3cccc4c3C(=O)N(C)C4)n2)c(OC)c1.COCCN1CCC(NC(=O)c2ccc(Nc3ncc(C(F)(F)F)c(Oc4cccc5c4C(=O)N(C)C5)n3)c(C)c2)CC1.
What is the InChIKey of N,3-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is KDTJJESIHIOCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6O4.C23H20F3N5O4.C23H20F3N5O3/c1-18-15-19(26(40)35-21-9-11-39(12-10-21)13-14-42-3)7-8-23(18)36-29-34-16-22(30(31,32)33)27(37-29)43-24-6-4-5-20-17-38(2)28(41)25(20)24;1-27-19(32)12-7-8-15(17(9-12)34-3)29-22-28-10-14(23(24,25)26)20(30-22)35-16-6-4-5-13-11-31(2)21(33)18(13)16;1-12-9-13(19(32)27-2)7-8-16(12)29-22-28-10-15(23(24,25)26)20(30-22)34-17-6-4-5-14-11-31(3)21(33)18(14)17/h4-8,15-16,21H,9-14,17H2,1-3H3,(H,35,40)(H,34,36,37);4-10H,11H2,1-3H3,(H,27,32)(H,28,29,30);4-10H,11H2,1-3H3,(H,27,32)(H,28,29,30).
What are the key properties of N,3-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?
N,3-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 1557.50 g/mol, XLogP of 13.04, 20 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[1-(2-methoxyethyl)piperidin-4-yl]-3-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;3-methoxy-N-methyl-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 159104918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).