2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]ethanone

C31H33F3N6O2 — CID 59173300

IUPAC2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]ethanone
SMILESCCc1cc(-n2nc(C)cc2Nc2cc(CC(=O)c3cc(N4CCO[C@H](C)C4)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C31H33F3N6O2/c1-5-25-16-29(36-18-35-25)40-30(10-20(3)38-40)37-27-11-22(7-6-19(27)2)12-28(41)23-13-24(31(32,33)34)15-26(14-23)39-8-9-42-21(4)17-39/h6-7,10-11,13-16,18,21,37H,5,8-9,12,17H2,1-4H3/t21-/m1/s1
InChIKeyKNMGDRJKRMPLKF-OAQYLSRUSA-N
MW578.64 g/mol
LogP6.25
Rot. Bonds8

About 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]ethanone

2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 59173300) has the molecular formula C31H33F3N6O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]ethanone
PubChem CID59173300
Molecular FormulaC31H33F3N6O2
Molecular Weight578.64 g/mol
Exact Mass578.26
IUPAC Name2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]ethanone
SMILESCCc1cc(-n2nc(C)cc2Nc2cc(CC(=O)c3cc(N4CCO[C@H](C)C4)cc(C(F)(F)F)c3)ccc2C)ncn1
InChIInChI=1S/C31H33F3N6O2/c1-5-25-16-29(36-18-35-25)40-30(10-20(3)38-40)37-27-11-22(7-6-19(27)2)12-28(41)23-13-24(31(32,33)34)15-26(14-23)39-8-9-42-21(4)17-39/h6-7,10-11,13-16,18,21,37H,5,8-9,12,17H2,1-4H3/t21-/m1/s1
InChIKeyKNMGDRJKRMPLKF-OAQYLSRUSA-N
XLogP6.25
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]ethanone (CID 59173300) is 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]ethanone is CCc1cc(-n2nc(C)cc2Nc2cc(CC(=O)c3cc(N4CCO[C@H](C)C4)cc(C(F)(F)F)c3)ccc2C)ncn1.
What is the InChIKey of 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is KNMGDRJKRMPLKF-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H33F3N6O2/c1-5-25-16-29(36-18-35-25)40-30(10-20(3)38-40)37-27-11-22(7-6-19(27)2)12-28(41)23-13-24(31(32,33)34)15-26(14-23)39-8-9-42-21(4)17-39/h6-7,10-11,13-16,18,21,37H,5,8-9,12,17H2,1-4H3/t21-/m1/s1.
What are the key properties of 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]ethanone?
2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 578.64 g/mol, XLogP of 6.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(6-ethylpyrimidin-4-yl)-5-methylpyrazol-3-yl]amino]-4-methylphenyl]-1-[3-[(2R)-2-methylmorpholin-4-yl]-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 59173300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).