N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

C25H23FN6O3 — CID 154633010

IUPACN-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2nccc(-c3[nH]c(CCO)nc3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C25H23FN6O3/c1-3-22(34)28-17-8-9-20(35-2)19(14-17)30-25-27-12-10-18(29-25)24-23(31-21(32-24)11-13-33)15-4-6-16(26)7-5-15/h3-10,12,14,33H,1,11,13H2,2H3,(H,28,34)(H,31,32)(H,27,29,30)
InChIKeyOBJNKCCVNBAELE-UHFFFAOYSA-N
MW474.50 g/mol
LogP4.08
Rot. Bonds9

About N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide

N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (PubChem CID 154633010) has the molecular formula C25H23FN6O3 and a molecular weight of 474.50 g/mol. Its IUPAC name is N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
PubChem CID154633010
Molecular FormulaC25H23FN6O3
Molecular Weight474.50 g/mol
Exact Mass474.18
IUPAC NameN-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(OC)c(Nc2nccc(-c3[nH]c(CCO)nc3-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C25H23FN6O3/c1-3-22(34)28-17-8-9-20(35-2)19(14-17)30-25-27-12-10-18(29-25)24-23(31-21(32-24)11-13-33)15-4-6-16(26)7-5-15/h3-10,12,14,33H,1,11,13H2,2H3,(H,28,34)(H,31,32)(H,27,29,30)
InChIKeyOBJNKCCVNBAELE-UHFFFAOYSA-N
XLogP4.08
TPSA125.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
CID 154632982
N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]propanamide
CID 155146939
N-[4-methoxy-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 118913171
N-[4-methoxy-3-[[4-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 177374960
2-[2-(dimethylamino)ethyl-methylamino]-N-[3-[[4-[4-(5-fluoro-1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 155147075
N-[5-[[4-[2-(2-aminoethyl)-4-(1-benzofuran-6-yl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 155152325
N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxy-2-(2-morpholin-4-ylpiperidin-1-yl)phenyl]prop-2-enamide
CID 155146918
N-[3-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 71471355
3-[4-(4-chlorophenyl)-5-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1H-imidazol-2-yl]propan-1-ol
CID 154633188
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[5-(4-fluorophenyl)-3-(methoxymethyl)-2-[2-tri(propan-2-yl)silyloxyethyl]imidazol-4-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 154633058
N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-dimethylphosphorylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 155152322
N-[5-[[4-[4-(1-benzofuran-6-yl)-2-(3-hydroxypropyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-2-(4-cyclopentylpiperazin-1-yl)-4-methoxyphenyl]cyclopropanecarboxamide
CID 155146959

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The IUPAC name of N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide (CID 154633010) is N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1ccc(OC)c(Nc2nccc(-c3[nH]c(CCO)nc3-c3ccc(F)cc3)n2)c1.
What is the InChIKey of N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
The InChIKey is OBJNKCCVNBAELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O3/c1-3-22(34)28-17-8-9-20(35-2)19(14-17)30-25-27-12-10-18(29-25)24-23(31-21(32-24)11-13-33)15-4-6-16(26)7-5-15/h3-10,12,14,33H,1,11,13H2,2H3,(H,28,34)(H,31,32)(H,27,29,30).
What are the key properties of N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide?
N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 474.50 g/mol, XLogP of 4.08, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-(4-fluorophenyl)-2-(2-hydroxyethyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 154633010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).