N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)benzamide

C32H33F3N6O3 — CID 58396995

IUPACN-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)benzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccc(NCCN4CCOCC4)c(C(F)(F)F)c3)cc2C)n1
InChIInChI=1S/C32H33F3N6O3/c1-3-29-37-12-10-26(40-29)24-5-4-11-38-31(24)44-28-9-7-23(19-21(28)2)39-30(42)22-6-8-27(25(20-22)32(33,34)35)36-13-14-41-15-17-43-18-16-41/h4-12,19-20,36H,3,13-18H2,1-2H3,(H,39,42)
InChIKeySPLJBQIWHAVWFL-UHFFFAOYSA-N
MW606.65 g/mol
LogP6.22
Rot. Bonds10

About N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)benzamide

N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)benzamide (PubChem CID 58396995) has the molecular formula C32H33F3N6O3 and a molecular weight of 606.65 g/mol. Its IUPAC name is N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)benzamide
PubChem CID58396995
Molecular FormulaC32H33F3N6O3
Molecular Weight606.65 g/mol
Exact Mass606.26
IUPAC NameN-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)benzamide
SMILESCCc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccc(NCCN4CCOCC4)c(C(F)(F)F)c3)cc2C)n1
InChIInChI=1S/C32H33F3N6O3/c1-3-29-37-12-10-26(40-29)24-5-4-11-38-31(24)44-28-9-7-23(19-21(28)2)39-30(42)22-6-8-27(25(20-22)32(33,34)35)36-13-14-41-15-17-43-18-16-41/h4-12,19-20,36H,3,13-18H2,1-2H3,(H,39,42)
InChIKeySPLJBQIWHAVWFL-UHFFFAOYSA-N
XLogP6.22
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-cyclohexyl-N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]benzamide
CID 58396174
N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-2-oxo-2-phenylacetamide
CID 58396397
3-[[3-(4-ethyl-1,3,5-triazin-2-yl)-2-pyridinyl]oxy]-4-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 58396240
3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-N-(2,2,3,3,4,4,4-heptafluorobutyl)-4-methylbenzamide
CID 58397297
N-[3-methyl-4-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]phenyl]-3-(trifluoromethyl)benzamide
CID 46846309
1-ethyl-3-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
CID 58396305
3-[5-(1,5-dimethylpyrazol-4-yl)-2-methyl-1H-triazol-3-yl]-4-methyl-N-[4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)phenyl]benzamide
CID 162600445
2-bromo-N-[3-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-4-methylphenyl]-5-methoxybenzamide
CID 58397028
3,4-dimethoxy-N-[4-(2-morpholin-4-ylethylamino)phenyl]benzamide
CID 112981431
1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 58396410
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)oxy]benzamide
CID 58396999
1-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]phenyl]-3-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]urea
CID 58396865

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)benzamide (CID 58396995) is N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)benzamide is CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)c3ccc(NCCN4CCOCC4)c(C(F)(F)F)c3)cc2C)n1.
What is the InChIKey of N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)benzamide?
The InChIKey is SPLJBQIWHAVWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N6O3/c1-3-29-37-12-10-26(40-29)24-5-4-11-38-31(24)44-28-9-7-23(19-21(28)2)39-30(42)22-6-8-27(25(20-22)32(33,34)35)36-13-14-41-15-17-43-18-16-41/h4-12,19-20,36H,3,13-18H2,1-2H3,(H,39,42).
What are the key properties of N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)benzamide?
N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)benzamide has a molecular weight of 606.65 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]-4-(2-morpholin-4-ylethylamino)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58396995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).