(E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol

C23H35N5O3 — CID 144587219

IUPAC(E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol
SMILESCC.CO.Cc1ncc(C)c(Nc2cccc(NC(=O)/C=C/CN3CCOCC3)c2)n1
InChIInChI=1S/C20H25N5O2.C2H6.CH4O/c1-15-14-21-16(2)22-20(15)24-18-6-3-5-17(13-18)23-19(26)7-4-8-25-9-11-27-12-10-25;2*1-2/h3-7,13-14H,8-12H2,1-2H3,(H,23,26)(H,21,22,24);1-2H3;2H,1H3/b7-4+;;
InChIKeyGBRVSGFFJZYUOA-RDRKJGRWSA-N
MW429.57 g/mol
LogP3.30
Rot. Bonds6

About (E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol

(E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol (PubChem CID 144587219) has the molecular formula C23H35N5O3 and a molecular weight of 429.57 g/mol. Its IUPAC name is (E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol.

Molecular Properties

Compound Name(E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol
PubChem CID144587219
Molecular FormulaC23H35N5O3
Molecular Weight429.57 g/mol
Exact Mass429.27
IUPAC Name(E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol
SMILESCC.CO.Cc1ncc(C)c(Nc2cccc(NC(=O)/C=C/CN3CCOCC3)c2)n1
InChIInChI=1S/C20H25N5O2.C2H6.CH4O/c1-15-14-21-16(2)22-20(15)24-18-6-3-5-17(13-18)23-19(26)7-4-8-25-9-11-27-12-10-25;2*1-2/h3-7,13-14H,8-12H2,1-2H3,(H,23,26)(H,21,22,24);1-2H3;2H,1H3/b7-4+;;
InChIKeyGBRVSGFFJZYUOA-RDRKJGRWSA-N
XLogP3.30
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol?
The IUPAC name of (E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol (CID 144587219) is (E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol.
What is the SMILES notation for (E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol?
The canonical SMILES for (E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol is CC.CO.Cc1ncc(C)c(Nc2cccc(NC(=O)/C=C/CN3CCOCC3)c2)n1.
What is the InChIKey of (E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol?
The InChIKey is GBRVSGFFJZYUOA-RDRKJGRWSA-N. The full InChI is InChI=1S/C20H25N5O2.C2H6.CH4O/c1-15-14-21-16(2)22-20(15)24-18-6-3-5-17(13-18)23-19(26)7-4-8-25-9-11-27-12-10-25;2*1-2/h3-7,13-14H,8-12H2,1-2H3,(H,23,26)(H,21,22,24);1-2H3;2H,1H3/b7-4+;;.
What are the key properties of (E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol?
(E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol has a molecular weight of 429.57 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[(2,5-dimethylpyrimidin-4-yl)amino]phenyl]-4-morpholin-4-ylbut-2-enamide;ethane;methanol is sourced from PubChem (CID 144587219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).