(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-[3-[[6-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide
CID 42602134
(E)-N-[3-[[6-(4-fluoro-3-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-pyrrolidin-1-ylbut-2-enamide
CID 143794355
4-(dimethylamino)-N-[3-[[5-methyl-2-(3-prop-2-ynoxyanilino)pyrimidin-4-yl]amino]phenyl]but-2-enamide
CID 75055537
ethane;N-[3-[[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145135698
N-[4-chloro-3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;2-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-hydroxymethyl]prop-2-enenitrile;(E)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-4-morpholin-4-ylbut-2-enamide
CID 159996663
N-[4-(3-chloro-4-fluoroanilino)-2-(cyclopropylmethoxy)quinazolin-6-yl]-4-morpholin-4-ylbut-2-enamide
CID 69347450
(E)-4-morpholin-4-yl-N-[5-[3-(1-oxopropan-2-yl)phenyl]-2-pyridinyl]but-2-enamide
CID 145196968
N-[3-[[5-methyl-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 138729673
(E)-4-morpholin-4-yl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]but-2-enamide
CID 155703049
N-[3-[[4-[(1-hydroxy-3H-2,1-benzoxaborol-6-yl)amino]-5-methylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175090668
N-[3-[[4-(2-morpholin-4-ylethylamino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 112887387
N-[3-[[5-methylsulfanyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438269

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).