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

C28H33N5O3 — CID 147059488

IUPAC1-[3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone
SMILESCCN1CCN(c2ccc(Nc3ncc(/C=C/c4cc(OC)cc(C(=O)COC)c4)cn3)cc2)CC1
InChIInChI=1S/C28H33N5O3/c1-4-32-11-13-33(14-12-32)25-9-7-24(8-10-25)31-28-29-18-22(19-30-28)6-5-21-15-23(27(34)20-35-2)17-26(16-21)36-3/h5-10,15-19H,4,11-14,20H2,1-3H3,(H,29,30,31)/b6-5+
InChIKeyBCWWPEUQRKMICH-AATRIKPKSA-N
MW487.60 g/mol
LogP4.37
Rot. Bonds10

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

1-[3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone (PubChem CID 147059488) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 1-[3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone
PubChem CID147059488
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name1-[3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone
SMILESCCN1CCN(c2ccc(Nc3ncc(/C=C/c4cc(OC)cc(C(=O)COC)c4)cn3)cc2)CC1
InChIInChI=1S/C28H33N5O3/c1-4-32-11-13-33(14-12-32)25-9-7-24(8-10-25)31-28-29-18-22(19-30-28)6-5-21-15-23(27(34)20-35-2)17-26(16-21)36-3/h5-10,15-19H,4,11-14,20H2,1-3H3,(H,29,30,31)/b6-5+
InChIKeyBCWWPEUQRKMICH-AATRIKPKSA-N
XLogP4.37
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone?
The IUPAC name of 1-[3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone (CID 147059488) is 1-[3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone?
The canonical SMILES for 1-[3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone is CCN1CCN(c2ccc(Nc3ncc(/C=C/c4cc(OC)cc(C(=O)COC)c4)cn3)cc2)CC1.
What is the InChIKey of 1-[3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone?
The InChIKey is BCWWPEUQRKMICH-AATRIKPKSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-4-32-11-13-33(14-12-32)25-9-7-24(8-10-25)31-28-29-18-22(19-30-28)6-5-21-15-23(27(34)20-35-2)17-26(16-21)36-3/h5-10,15-19H,4,11-14,20H2,1-3H3,(H,29,30,31)/b6-5+.
What are the key properties of 1-[3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone?
1-[3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone has a molecular weight of 487.60 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxyphenyl]-2-methoxyethanone is sourced from PubChem (CID 147059488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).