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

C32H35F3N6O2 — CID 58396336

IUPAC4-[3-(dimethylamino)propyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccc(N(C)CCCN(C)C)c(C(F)(F)F)c3)cc2C)n1
InChIInChI=1S/C32H35F3N6O2/c1-6-29-36-16-14-26(39-29)24-9-7-15-37-31(24)43-28-13-11-23(19-21(28)2)38-30(42)22-10-12-27(25(20-22)32(33,34)35)41(5)18-8-17-40(3)4/h7,9-16,19-20H,6,8,17-18H2,1-5H3,(H,38,42)
InChIKeyJJCLEUVBALCMRN-UHFFFAOYSA-N
MW592.67 g/mol
LogP6.86
Rot. Bonds11

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

4-[3-(dimethylamino)propyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58396336) has the molecular formula C32H35F3N6O2 and a molecular weight of 592.67 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[3-(dimethylamino)propyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID58396336
Molecular FormulaC32H35F3N6O2
Molecular Weight592.67 g/mol
Exact Mass592.28
IUPAC Name4-[3-(dimethylamino)propyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccc(N(C)CCCN(C)C)c(C(F)(F)F)c3)cc2C)n1
InChIInChI=1S/C32H35F3N6O2/c1-6-29-36-16-14-26(39-29)24-9-7-15-37-31(24)43-28-13-11-23(19-21(28)2)38-30(42)22-10-12-27(25(20-22)32(33,34)35)41(5)18-8-17-40(3)4/h7,9-16,19-20H,6,8,17-18H2,1-5H3,(H,38,42)
InChIKeyJJCLEUVBALCMRN-UHFFFAOYSA-N
XLogP6.86
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 56.86
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
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
4-methyl-3-(3-(4-(methylamino)-1,3,5-triazin-2-yl)pyridin-2-yloxy)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16108998

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[3-(dimethylamino)propyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide (CID 58396336) is 4-[3-(dimethylamino)propyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[3-(dimethylamino)propyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[3-(dimethylamino)propyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide is CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccc(N(C)CCCN(C)C)c(C(F)(F)F)c3)cc2C)n1.
What is the InChIKey of 4-[3-(dimethylamino)propyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JJCLEUVBALCMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N6O2/c1-6-29-36-16-14-26(39-29)24-9-7-15-37-31(24)43-28-13-11-23(19-21(28)2)38-30(42)22-10-12-27(25(20-22)32(33,34)35)41(5)18-8-17-40(3)4/h7,9-16,19-20H,6,8,17-18H2,1-5H3,(H,38,42).
What are the key properties of 4-[3-(dimethylamino)propyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide?
4-[3-(dimethylamino)propyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 592.67 g/mol, XLogP of 6.86, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propyl-methylamino]-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58396336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).