4-[[[7-(4-ethenylphenyl)-2-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]methyl]benzoic acid

C27H21N5O2 — CID 176911481

IUPAC4-[[[7-(4-ethenylphenyl)-2-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]methyl]benzoic acid
SMILESC=Cc1ccc(-c2ccc3c(NCc4ccc(C(=O)O)cc4)nc(-c4ccn[nH]4)nc3c2)cc1
InChIInChI=1S/C27H21N5O2/c1-2-17-3-7-19(8-4-17)21-11-12-22-24(15-21)30-26(23-13-14-29-32-23)31-25(22)28-16-18-5-9-20(10-6-18)27(33)34/h2-15H,1,16H2,(H,29,32)(H,33,34)(H,28,30,31)
InChIKeyRYZPBMHTZGQTOB-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.64
Rot. Bonds7

About 4-[[[7-(4-ethenylphenyl)-2-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]methyl]benzoic acid

4-[[[7-(4-ethenylphenyl)-2-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]methyl]benzoic acid (PubChem CID 176911481) has the molecular formula C27H21N5O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-[[[7-(4-ethenylphenyl)-2-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[7-(4-ethenylphenyl)-2-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]methyl]benzoic acid
PubChem CID176911481
Molecular FormulaC27H21N5O2
Molecular Weight447.50 g/mol
Exact Mass447.17
IUPAC Name4-[[[7-(4-ethenylphenyl)-2-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]methyl]benzoic acid
SMILESC=Cc1ccc(-c2ccc3c(NCc4ccc(C(=O)O)cc4)nc(-c4ccn[nH]4)nc3c2)cc1
InChIInChI=1S/C27H21N5O2/c1-2-17-3-7-19(8-4-17)21-11-12-22-24(15-21)30-26(23-13-14-29-32-23)31-25(22)28-16-18-5-9-20(10-6-18)27(33)34/h2-15H,1,16H2,(H,29,32)(H,33,34)(H,28,30,31)
InChIKeyRYZPBMHTZGQTOB-UHFFFAOYSA-N
XLogP5.64
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[[7-(4-ethenylphenyl)-2-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
2-[3-[6-amino-2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]-2-(hydroxymethyl)phenyl]-6-cyclopropyl-8-fluoroisoquinolin-1-one
CID 121468970
2-((2-((1H-Indazol-6-yl)amino)pyrimidin-4-yl)amino)benzoic acid
CID 23647264
2-{[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647265
4-[1-[3-(1-piperidyl)propyl]-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463558
4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
CID 132471857
2-(3-methyl-4-(quinoxalin-6-yl)-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 46175737
2-(4-(quinoxalin-6-yl)-1-o-tolyl-1H-pyrazol-5-ylamino)benzoic acid
CID 46175914
3,5-Dianilinopyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53316960
5-(3-Fluoroanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53319610
5-Anilino-3-(cyclopropylamino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53320899
3-(cyclopropylamino)-5-(N-methylanilino)pyrimido[4,5-c]quinoline-8-carboxylic acid
CID 53323575

Frequently Asked Questions

What is the IUPAC name of 4-[[[7-(4-ethenylphenyl)-2-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[7-(4-ethenylphenyl)-2-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]methyl]benzoic acid (CID 176911481) is 4-[[[7-(4-ethenylphenyl)-2-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[7-(4-ethenylphenyl)-2-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[7-(4-ethenylphenyl)-2-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]methyl]benzoic acid is C=Cc1ccc(-c2ccc3c(NCc4ccc(C(=O)O)cc4)nc(-c4ccn[nH]4)nc3c2)cc1.
What is the InChIKey of 4-[[[7-(4-ethenylphenyl)-2-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]methyl]benzoic acid?
The InChIKey is RYZPBMHTZGQTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O2/c1-2-17-3-7-19(8-4-17)21-11-12-22-24(15-21)30-26(23-13-14-29-32-23)31-25(22)28-16-18-5-9-20(10-6-18)27(33)34/h2-15H,1,16H2,(H,29,32)(H,33,34)(H,28,30,31).
What are the key properties of 4-[[[7-(4-ethenylphenyl)-2-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]methyl]benzoic acid?
4-[[[7-(4-ethenylphenyl)-2-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]methyl]benzoic acid has a molecular weight of 447.50 g/mol, XLogP of 5.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[7-(4-ethenylphenyl)-2-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 176911481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).