3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid

C26H31N5O3 — CID 90419101

IUPAC3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid
SMILESCCN1CCN(c2ccc(Nc3ncc(CCc4cc(OC)cc(C(=O)O)c4)cn3)cc2)CC1
InChIInChI=1S/C26H31N5O3/c1-3-30-10-12-31(13-11-30)23-8-6-22(7-9-23)29-26-27-17-20(18-28-26)5-4-19-14-21(25(32)33)16-24(15-19)34-2/h6-9,14-18H,3-5,10-13H2,1-2H3,(H,32,33)(H,27,28,29)
InChIKeyPYUILAOKJVXOAS-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.85
Rot. Bonds9

About 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid

3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid (PubChem CID 90419101) has the molecular formula C26H31N5O3 and a molecular weight of 461.57 g/mol. Its IUPAC name is 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid
PubChem CID90419101
Molecular FormulaC26H31N5O3
Molecular Weight461.57 g/mol
Exact Mass461.24
IUPAC Name3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid
SMILESCCN1CCN(c2ccc(Nc3ncc(CCc4cc(OC)cc(C(=O)O)c4)cn3)cc2)CC1
InChIInChI=1S/C26H31N5O3/c1-3-30-10-12-31(13-11-30)23-8-6-22(7-9-23)29-26-27-17-20(18-28-26)5-4-19-14-21(25(32)33)16-24(15-19)34-2/h6-9,14-18H,3-5,10-13H2,1-2H3,(H,32,33)(H,27,28,29)
InChIKeyPYUILAOKJVXOAS-UHFFFAOYSA-N
XLogP3.85
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.85
H-Bond Donors ≤ 52
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-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid?
The IUPAC name of 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid (CID 90419101) is 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid.
What is the SMILES notation for 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid?
The canonical SMILES for 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid is CCN1CCN(c2ccc(Nc3ncc(CCc4cc(OC)cc(C(=O)O)c4)cn3)cc2)CC1.
What is the InChIKey of 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid?
The InChIKey is PYUILAOKJVXOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3/c1-3-30-10-12-31(13-11-30)23-8-6-22(7-9-23)29-26-27-17-20(18-28-26)5-4-19-14-21(25(32)33)16-24(15-19)34-2/h6-9,14-18H,3-5,10-13H2,1-2H3,(H,32,33)(H,27,28,29).
What are the key properties of 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid?
3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid has a molecular weight of 461.57 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethyl]-5-methoxybenzoic acid is sourced from PubChem (CID 90419101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).