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

C24H25N5O3 — CID 141415857

IUPAC3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoic acid
SMILESCOc1cc(/C=C/c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2)cc(C(=O)O)c1
InChIInChI=1S/C24H25N5O3/c1-32-22-13-17(12-19(14-22)23(30)31)2-3-18-15-26-24(27-16-18)28-20-4-6-21(7-5-20)29-10-8-25-9-11-29/h2-7,12-16,25H,8-11H2,1H3,(H,30,31)(H,26,27,28)/b3-2+
InChIKeyDPGCFIOOPQOXLW-NSCUHMNNSA-N
MW431.50 g/mol
LogP3.51
Rot. Bonds7

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

3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoic acid (PubChem CID 141415857) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoic acid
PubChem CID141415857
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoic acid
SMILESCOc1cc(/C=C/c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2)cc(C(=O)O)c1
InChIInChI=1S/C24H25N5O3/c1-32-22-13-17(12-19(14-22)23(30)31)2-3-18-15-26-24(27-16-18)28-20-4-6-21(7-5-20)29-10-8-25-9-11-29/h2-7,12-16,25H,8-11H2,1H3,(H,30,31)(H,26,27,28)/b3-2+
InChIKeyDPGCFIOOPQOXLW-NSCUHMNNSA-N
XLogP3.51
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoic acid?
The IUPAC name of 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoic acid (CID 141415857) is 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoic acid.
What is the SMILES notation for 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoic acid?
The canonical SMILES for 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoic acid is COc1cc(/C=C/c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2)cc(C(=O)O)c1.
What is the InChIKey of 3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoic acid?
The InChIKey is DPGCFIOOPQOXLW-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-32-22-13-17(12-19(14-22)23(30)31)2-3-18-15-26-24(27-16-18)28-20-4-6-21(7-5-20)29-10-8-25-9-11-29/h2-7,12-16,25H,8-11H2,1H3,(H,30,31)(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]benzoic acid?
3-methoxy-5-[(E)-2-[2-(4-piperazin-1-ylanilino)pyrimidin-5-yl]ethenyl]benzoic acid has a molecular weight of 431.50 g/mol, XLogP of 3.51, 7 rotatable bonds, 3 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]benzoic acid is sourced from PubChem (CID 141415857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).