methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate

C27H31N5O3 — CID 90419055

IUPACmethyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate
SMILESCCN1CCN(c2ccc(Nc3ncc(/C=C/c4cc(OC)cc(C(=O)OC)c4)cn3)cc2)CC1
InChIInChI=1S/C27H31N5O3/c1-4-31-11-13-32(14-12-31)24-9-7-23(8-10-24)30-27-28-18-21(19-29-27)6-5-20-15-22(26(33)35-3)17-25(16-20)34-2/h5-10,15-19H,4,11-14H2,1-3H3,(H,28,29,30)/b6-5+
InChIKeyACXYXLFXLSVORO-AATRIKPKSA-N
MW473.58 g/mol
LogP4.33
Rot. Bonds8

About methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate

methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate (PubChem CID 90419055) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate
PubChem CID90419055
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Namemethyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate
SMILESCCN1CCN(c2ccc(Nc3ncc(/C=C/c4cc(OC)cc(C(=O)OC)c4)cn3)cc2)CC1
InChIInChI=1S/C27H31N5O3/c1-4-31-11-13-32(14-12-31)24-9-7-23(8-10-24)30-27-28-18-21(19-29-27)6-5-20-15-22(26(33)35-3)17-25(16-20)34-2/h5-10,15-19H,4,11-14H2,1-3H3,(H,28,29,30)/b6-5+
InChIKeyACXYXLFXLSVORO-AATRIKPKSA-N
XLogP4.33
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate with MolForge

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Related Compounds

3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde
CID 144699776
3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxy-N'-[[(1S)-2-methylcyclopropyl]methyl]benzenecarboximidamide
CID 163801208
3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 85468928
5-bromo-N-[3-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine;1-[3-[(E)-2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-[2-[2-[3-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxyphenyl]-2-methoxyethanone;1-[3-methoxy-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]butan-1-one
CID 159257379
methyl 2-[4-[4-(dimethylamino)piperidin-1-yl]anilino]pyrimidine-5-carboxylate
CID 167777879
2-(4-methoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109269659
methanamine;methanol;3-methoxy-5-[2-[2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzaldehyde
CID 144699807
[2-(4-methoxyanilino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261137
4-(2,4-dimethoxyanilino)-N-(2,6-dimethylphenyl)-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088861
methyl 3-bromo-5-(4-ethylpiperazin-1-yl)benzoate
CID 155804241
dimethyl 5-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 22198635
1-(3,5-dimethoxyphenyl)-4-ethylpiperazine
CID 143598581

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate?
The IUPAC name of methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate (CID 90419055) is methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate.
What is the SMILES notation for methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate?
The canonical SMILES for methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate is CCN1CCN(c2ccc(Nc3ncc(/C=C/c4cc(OC)cc(C(=O)OC)c4)cn3)cc2)CC1.
What is the InChIKey of methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate?
The InChIKey is ACXYXLFXLSVORO-AATRIKPKSA-N. The full InChI is InChI=1S/C27H31N5O3/c1-4-31-11-13-32(14-12-31)24-9-7-23(8-10-24)30-27-28-18-21(19-29-27)6-5-20-15-22(26(33)35-3)17-25(16-20)34-2/h5-10,15-19H,4,11-14H2,1-3H3,(H,28,29,30)/b6-5+.
What are the key properties of methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate?
methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate has a molecular weight of 473.58 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate is sourced from PubChem (CID 90419055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).