N-ethyl-5-methoxy-N-(2-methoxyethyl)-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide

C21H24F3N5O4 — CID 126500285

IUPACN-ethyl-5-methoxy-N-(2-methoxyethyl)-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide
SMILESCCN(CCOC)C(=O)c1coc2cc(Nc3ncc(C(F)(F)F)c(NC)n3)c(OC)cc12
InChIInChI=1S/C21H24F3N5O4/c1-5-29(6-7-31-3)19(30)13-11-33-16-9-15(17(32-4)8-12(13)16)27-20-26-10-14(21(22,23)24)18(25-2)28-20/h8-11H,5-7H2,1-4H3,(H2,25,26,27,28)
InChIKeyRSBOJWLNOAPHRG-UHFFFAOYSA-N
MW467.45 g/mol
LogP4.14
Rot. Bonds9

About N-ethyl-5-methoxy-N-(2-methoxyethyl)-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide

N-ethyl-5-methoxy-N-(2-methoxyethyl)-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide (PubChem CID 126500285) has the molecular formula C21H24F3N5O4 and a molecular weight of 467.45 g/mol. Its IUPAC name is N-ethyl-5-methoxy-N-(2-methoxyethyl)-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-methoxy-N-(2-methoxyethyl)-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide
PubChem CID126500285
Molecular FormulaC21H24F3N5O4
Molecular Weight467.45 g/mol
Exact Mass467.18
IUPAC NameN-ethyl-5-methoxy-N-(2-methoxyethyl)-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide
SMILESCCN(CCOC)C(=O)c1coc2cc(Nc3ncc(C(F)(F)F)c(NC)n3)c(OC)cc12
InChIInChI=1S/C21H24F3N5O4/c1-5-29(6-7-31-3)19(30)13-11-33-16-9-15(17(32-4)8-12(13)16)27-20-26-10-14(21(22,23)24)18(25-2)28-20/h8-11H,5-7H2,1-4H3,(H2,25,26,27,28)
InChIKeyRSBOJWLNOAPHRG-UHFFFAOYSA-N
XLogP4.14
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2,5-Dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71457164
3-methoxy-N-(2-methoxyethyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522605
5-methoxy-N,N-dimethyl-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-2-carboxamide
CID 71577668
3-methoxy-N-(3-methoxypropyl)-4-[[4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58522528
8-Ethyl-2-[4-[(2-methoxydibenzofuran-3-yl)carbamothioyl]piperazin-1-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxylic acid
CID 2967744
2-(4-fluorophenyl)-N-methyl-6-morpholino-5-(4-pyridylmethoxy)benzofuran-3-carboxamide
CID 16073230
2-(4-fluorophenyl)-5-isopropoxy-N-methyl-6-(4-pyridylamino)benzofuran-3-carboxamide
CID 16073231
5-[(1-benzylimidazol-2-yl)methoxy]-2-(4-fluorophenyl)-N-methyl-6-morpholino-benzofuran-3-carboxamide
CID 16073312
2-(4-fluorophenyl)-5-(1H-imidazol-5-ylmethoxy)-N-methyl-6-morpholino-benzofuran-3-carboxamide
CID 16073321
2-(4-fluorophenyl)-N-methyl-5-[(1-methylimidazol-2-yl)methoxy]-6-[methyl(methylsulfonyl)amino]benzofuran-3-carboxamide
CID 16073492
5-[[2-(azetidin-1-yl)-3-pyridinyl]methoxy]-N-[(4R)-3,3-difluoropiperidin-4-yl]-2-methyl-1-benzofuran-3-carboxamide
CID 178254336
5-[[2-(azetidin-1-yl)-3-pyridinyl]methoxy]-N-[(4S)-3,3-difluoropiperidin-4-yl]-2-methyl-1-benzofuran-3-carboxamide
CID 178254337

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-methoxy-N-(2-methoxyethyl)-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide?
The IUPAC name of N-ethyl-5-methoxy-N-(2-methoxyethyl)-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide (CID 126500285) is N-ethyl-5-methoxy-N-(2-methoxyethyl)-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-ethyl-5-methoxy-N-(2-methoxyethyl)-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for N-ethyl-5-methoxy-N-(2-methoxyethyl)-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide is CCN(CCOC)C(=O)c1coc2cc(Nc3ncc(C(F)(F)F)c(NC)n3)c(OC)cc12.
What is the InChIKey of N-ethyl-5-methoxy-N-(2-methoxyethyl)-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide?
The InChIKey is RSBOJWLNOAPHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O4/c1-5-29(6-7-31-3)19(30)13-11-33-16-9-15(17(32-4)8-12(13)16)27-20-26-10-14(21(22,23)24)18(25-2)28-20/h8-11H,5-7H2,1-4H3,(H2,25,26,27,28).
What are the key properties of N-ethyl-5-methoxy-N-(2-methoxyethyl)-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide?
N-ethyl-5-methoxy-N-(2-methoxyethyl)-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide has a molecular weight of 467.45 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-methoxy-N-(2-methoxyethyl)-6-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 126500285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).