4-[2-(dimethylamino)ethyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide

C31H33F3N6O2 — CID 58396259

IUPAC4-[2-(dimethylamino)ethyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccc(N(C)CCN(C)C)c(C(F)(F)F)c3)cc2C)n1
InChIInChI=1S/C31H33F3N6O2/c1-6-28-35-15-13-25(38-28)23-8-7-14-36-30(23)42-27-12-10-22(18-20(27)2)37-29(41)21-9-11-26(24(19-21)31(32,33)34)40(5)17-16-39(3)4/h7-15,18-19H,6,16-17H2,1-5H3,(H,37,41)
InChIKeyQLQIHUJYUDPUAP-UHFFFAOYSA-N
MW578.64 g/mol
LogP6.47
Rot. Bonds10

About 4-[2-(dimethylamino)ethyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide

4-[2-(dimethylamino)ethyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58396259) has the molecular formula C31H33F3N6O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID58396259
Molecular FormulaC31H33F3N6O2
Molecular Weight578.64 g/mol
Exact Mass578.26
IUPAC Name4-[2-(dimethylamino)ethyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccc(N(C)CCN(C)C)c(C(F)(F)F)c3)cc2C)n1
InChIInChI=1S/C31H33F3N6O2/c1-6-28-35-15-13-25(38-28)23-8-7-14-36-30(23)42-27-12-10-22(18-20(27)2)37-29(41)21-9-11-26(24(19-21)31(32,33)34)40(5)17-16-39(3)4/h7-15,18-19H,6,16-17H2,1-5H3,(H,37,41)
InChIKeyQLQIHUJYUDPUAP-UHFFFAOYSA-N
XLogP6.47
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-methyl-3-((3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yl)oxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108977
Kinase inhibitor, 5
CID 71463554
5-(2-(2-aminopyrimidin-5-yl)ethynyl)-2-methoxy-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 11620207
4-Methyl-3-({3-[2-(Methylamino)pyrimidin-4-Yl]pyridin-2-Yl}oxy)-N-[2-Morpholin-4-Yl-5-(Trifluoromethyl)phenyl]benzamide
CID 16040290
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16108986
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 16108987
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988
4-methyl-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108989
4-methyl-N-(2-morpholino-5-(trifluoromethyl)phenyl)-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108990
4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108995
2-(Methylamino)pyrimidine 57
CID 16108996
2-(Methylamino)pyrimidine 58
CID 16108997

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide (CID 58396259) is 4-[2-(dimethylamino)ethyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[2-(dimethylamino)ethyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide is CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccc(N(C)CCN(C)C)c(C(F)(F)F)c3)cc2C)n1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QLQIHUJYUDPUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N6O2/c1-6-28-35-15-13-25(38-28)23-8-7-14-36-30(23)42-27-12-10-22(18-20(27)2)37-29(41)21-9-11-26(24(19-21)31(32,33)34)40(5)17-16-39(3)4/h7-15,18-19H,6,16-17H2,1-5H3,(H,37,41).
What are the key properties of 4-[2-(dimethylamino)ethyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
4-[2-(dimethylamino)ethyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 578.64 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58396259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).