3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoic acid

C26H29N5O4 — CID 90419154

IUPAC3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoic acid
SMILESCOc1cc(C=Cc2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(C(=O)O)c1
InChIInChI=1S/C26H29N5O4/c1-35-24-15-19(14-21(16-24)25(33)34)2-3-20-17-27-26(28-18-20)29-22-4-6-23(7-5-22)31-10-8-30(9-11-31)12-13-32/h2-7,14-18,32H,8-13H2,1H3,(H,33,34)(H,27,28,29)
InChIKeyVOQRPKJJDJFZHF-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.21
Rot. Bonds9

About 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoic acid

3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoic acid (PubChem CID 90419154) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoic acid
PubChem CID90419154
Molecular FormulaC26H29N5O4
Molecular Weight475.55 g/mol
Exact Mass475.22
IUPAC Name3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoic acid
SMILESCOc1cc(C=Cc2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(C(=O)O)c1
InChIInChI=1S/C26H29N5O4/c1-35-24-15-19(14-21(16-24)25(33)34)2-3-20-17-27-26(28-18-20)29-22-4-6-23(7-5-22)31-10-8-30(9-11-31)12-13-32/h2-7,14-18,32H,8-13H2,1H3,(H,33,34)(H,27,28,29)
InChIKeyVOQRPKJJDJFZHF-UHFFFAOYSA-N
XLogP3.21
TPSA111.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-Amino-2-[4-(4-methylpiperazin-1-yl)phenylamino]pyrimidin-5-yl](2-methoxyphenyl)methanone
CID 11975203
5-[(3-methoxyphenyl)carbonyl]-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 11974955
3-[[1-[5-[(3-Phenoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 56840376
3-[[1-[5-[(3-Butoxybenzoyl)amino]-2-pyridinyl]piperidin-4-yl]methoxy]benzoic acid
CID 68038529
4-[5-Fluoro-2-(2-methoxyanilino)pyrimidin-4-yl]-2-propan-2-ylbenzoic acid
CID 145961565
4-[2-(2-Methoxyanilino)pyrimidin-4-yl]-2-propan-2-ylbenzoic acid
CID 145961583
3-methoxy-{N}-[4-(4-methoxyphenoxy)-2-(4-morpholinoanilino)pyrimidin-5-yl]benzamide
CID 155560579
N-[2-(4-hydroxyphenoxy)pyrimidin-5-yl]-3-methoxybenzamide
CID 71730162
3-(2-(2-((2-Methoxy-4-(1-methylpiperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)benzamide
CID 60162122
3-[3-[(4-Methoxypyrimidin-2-yl)amino]-5-methylphenyl]benzoic acid
CID 73295143
5-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(2-morpholin-4-ylethoxy)benzoic acid
CID 118307526
2-[2-(4-Methylpiperazin-1-yl)ethoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307542

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoic acid?
The IUPAC name of 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoic acid (CID 90419154) is 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoic acid.
What is the SMILES notation for 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoic acid?
The canonical SMILES for 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoic acid is COc1cc(C=Cc2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2)cc(C(=O)O)c1.
What is the InChIKey of 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoic acid?
The InChIKey is VOQRPKJJDJFZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-35-24-15-19(14-21(16-24)25(33)34)2-3-20-17-27-26(28-18-20)29-22-4-6-23(7-5-22)31-10-8-30(9-11-31)12-13-32/h2-7,14-18,32H,8-13H2,1H3,(H,33,34)(H,27,28,29).
What are the key properties of 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoic acid?
3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoic acid has a molecular weight of 475.55 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]pyrimidin-5-yl]ethenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 90419154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).