3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde

C24H25N5O2 — CID 144699776

IUPAC3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde
SMILESCOc1cc(C=O)cc(/C=C/c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2)c1
InChIInChI=1S/C24H25N5O2/c1-31-23-13-18(12-20(14-23)17-30)2-3-19-15-26-24(27-16-19)28-21-4-6-22(7-5-21)29-10-8-25-9-11-29/h2-7,12-17,25H,8-11H2,1H3,(H,26,27,28)/b3-2+
InChIKeyWYBCIWMMFXSVDV-NSCUHMNNSA-N
MW415.50 g/mol
LogP3.62
Rot. Bonds7

About 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde

3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde (PubChem CID 144699776) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde.

Molecular Properties

Compound Name3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde
PubChem CID144699776
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde
SMILESCOc1cc(C=O)cc(/C=C/c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2)c1
InChIInChI=1S/C24H25N5O2/c1-31-23-13-18(12-20(14-23)17-30)2-3-19-15-26-24(27-16-19)28-21-4-6-22(7-5-21)29-10-8-25-9-11-29/h2-7,12-17,25H,8-11H2,1H3,(H,26,27,28)/b3-2+
InChIKeyWYBCIWMMFXSVDV-NSCUHMNNSA-N
XLogP3.62
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.62
H-Bond Donors ≤ 52
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

methyl 3-[(E)-2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoate
CID 90419055
methanamine;methanol;3-methoxy-5-[2-[2-(4-morpholin-4-ylanilino)pyrimidin-5-yl]ethyl]benzaldehyde
CID 144699807
N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 82513989
1-[(4-methoxyphenyl)methyl]-N-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 67003357
1-(3,5-dimethoxyphenyl)piperazine
CID 2736205
N-(2-hydroxyethyl)-4-[[5-[(E)-2-(3-hydroxyphenyl)ethenyl]pyrimidin-2-yl]amino]-2-piperazin-1-ylbenzenesulfonamide
CID 16662967
[5-methyl-2-(4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-yl]urea
CID 10293038
8-methyl-2-(4-piperazin-1-ylanilino)-6,7-dihydropyrimido[4,5-d]pyrimidin-5-one
CID 142733067
2-(4-methoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109269659
tert-butyl formate;4-piperazin-1-ylbenzaldehyde
CID 175192422
3-[(E)-2-[2-(3-fluoro-4-piperazin-1-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]phenol
CID 58901657
3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
CID 164788089

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde?
The IUPAC name of 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde (CID 144699776) is 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde.
What is the SMILES notation for 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde?
The canonical SMILES for 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde is COc1cc(C=O)cc(/C=C/c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2)c1.
What is the InChIKey of 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde?
The InChIKey is WYBCIWMMFXSVDV-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-31-23-13-18(12-20(14-23)17-30)2-3-19-15-26-24(27-16-19)28-21-4-6-22(7-5-21)29-10-8-25-9-11-29/h2-7,12-17,25H,8-11H2,1H3,(H,26,27,28)/b3-2+.
What are the key properties of 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde?
3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde has a molecular weight of 415.50 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzaldehyde is sourced from PubChem (CID 144699776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).