4-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-1-benzofuran-6-carbaldehyde

C27H29N5O2 — CID 144699676

IUPAC4-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-1-benzofuran-6-carbaldehyde
SMILESCCN1CCN(c2ccc(Nc3ncc(CCc4cc(C=O)cc5occc45)cn3)cc2)CC1
InChIInChI=1S/C27H29N5O2/c1-2-31-10-12-32(13-11-31)24-7-5-23(6-8-24)30-27-28-17-20(18-29-27)3-4-22-15-21(19-33)16-26-25(22)9-14-34-26/h5-9,14-19H,2-4,10-13H2,1H3,(H,28,29,30)
InChIKeyWNKOXTLBEJZPNW-UHFFFAOYSA-N
MW455.56 g/mol
LogP4.71
Rot. Bonds8

About 4-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-1-benzofuran-6-carbaldehyde

4-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-1-benzofuran-6-carbaldehyde (PubChem CID 144699676) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-1-benzofuran-6-carbaldehyde.

Molecular Properties

Compound Name4-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-1-benzofuran-6-carbaldehyde
PubChem CID144699676
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name4-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-1-benzofuran-6-carbaldehyde
SMILESCCN1CCN(c2ccc(Nc3ncc(CCc4cc(C=O)cc5occc45)cn3)cc2)CC1
InChIInChI=1S/C27H29N5O2/c1-2-31-10-12-32(13-11-31)24-7-5-23(6-8-24)30-27-28-17-20(18-29-27)3-4-22-15-21(19-33)16-26-25(22)9-14-34-26/h5-9,14-19H,2-4,10-13H2,1H3,(H,28,29,30)
InChIKeyWNKOXTLBEJZPNW-UHFFFAOYSA-N
XLogP4.71
TPSA74.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[2-chloro-3-methoxy-5-[(methoxyamino)methyl]phenyl]ethyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 123156557
3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxy-N-methylbenzamide
CID 85468928
methanamine;methanol;3-methoxy-5-[2-[2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzaldehyde
CID 144699807
methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate
CID 90419055
4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
4-chloro-3-[[2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-5-yl]oxymethyl]-5-methoxybenzaldehyde
CID 144700466
3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde
CID 144699776
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 66669998
4-(4-ethylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 112888331
1-[3-[2-[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]pyrimidin-5-yl]ethyl]-4-fluoro-5-methoxyphenyl]propan-1-one
CID 161400817
5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 142899054
4-N-(1,3-benzothiazol-5-yl)-5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 91036521

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-1-benzofuran-6-carbaldehyde?
The IUPAC name of 4-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-1-benzofuran-6-carbaldehyde (CID 144699676) is 4-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-1-benzofuran-6-carbaldehyde.
What is the SMILES notation for 4-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-1-benzofuran-6-carbaldehyde?
The canonical SMILES for 4-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-1-benzofuran-6-carbaldehyde is CCN1CCN(c2ccc(Nc3ncc(CCc4cc(C=O)cc5occc45)cn3)cc2)CC1.
What is the InChIKey of 4-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-1-benzofuran-6-carbaldehyde?
The InChIKey is WNKOXTLBEJZPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-2-31-10-12-32(13-11-31)24-7-5-23(6-8-24)30-27-28-17-20(18-29-27)3-4-22-15-21(19-33)16-26-25(22)9-14-34-26/h5-9,14-19H,2-4,10-13H2,1H3,(H,28,29,30).
What are the key properties of 4-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-1-benzofuran-6-carbaldehyde?
4-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-1-benzofuran-6-carbaldehyde has a molecular weight of 455.56 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-1-benzofuran-6-carbaldehyde is sourced from PubChem (CID 144699676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).