4-[[[7-(4-ethenylphenyl)-2-(pyrimidin-2-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid

C28H22N6O2 — CID 176911474

IUPAC4-[[[7-(4-ethenylphenyl)-2-(pyrimidin-2-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid
SMILESC=Cc1ccc(-c2ccc3c(NCc4ccc(C(=O)O)cc4)nc(Nc4ncccn4)nc3c2)cc1
InChIInChI=1S/C28H22N6O2/c1-2-18-4-8-20(9-5-18)22-12-13-23-24(16-22)32-28(34-27-29-14-3-15-30-27)33-25(23)31-17-19-6-10-21(11-7-19)26(35)36/h2-16H,1,17H2,(H,35,36)(H2,29,30,31,32,33,34)
InChIKeyQMEFGGLFUGYINX-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.78
Rot. Bonds8

About 4-[[[7-(4-ethenylphenyl)-2-(pyrimidin-2-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid

4-[[[7-(4-ethenylphenyl)-2-(pyrimidin-2-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid (PubChem CID 176911474) has the molecular formula C28H22N6O2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 4-[[[7-(4-ethenylphenyl)-2-(pyrimidin-2-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[7-(4-ethenylphenyl)-2-(pyrimidin-2-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid
PubChem CID176911474
Molecular FormulaC28H22N6O2
Molecular Weight474.52 g/mol
Exact Mass474.18
IUPAC Name4-[[[7-(4-ethenylphenyl)-2-(pyrimidin-2-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid
SMILESC=Cc1ccc(-c2ccc3c(NCc4ccc(C(=O)O)cc4)nc(Nc4ncccn4)nc3c2)cc1
InChIInChI=1S/C28H22N6O2/c1-2-18-4-8-20(9-5-18)22-12-13-23-24(16-22)32-28(34-27-29-14-3-15-30-27)33-25(23)31-17-19-6-10-21(11-7-19)26(35)36/h2-16H,1,17H2,(H,35,36)(H2,29,30,31,32,33,34)
InChIKeyQMEFGGLFUGYINX-UHFFFAOYSA-N
XLogP5.78
TPSA112.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[[7-(4-ethenylphenyl)-2-(pyrimidin-2-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid with MolForge

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Related Compounds

Silmitasertib
CID 24748573
5-(3-Ethynylphenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 53326156
CX-5279
CID 72200387
3-(Cyclopropylamino)-5-(3-(trifluoromethyl)phenylamino)pyrimido(4,5-c)quinoline-8-carboxylic acid
CID 49779959
3-(Cyclopropylamino)-5-phenylpyrimido[4,5-c]quinoline-8-carboxylic acid
CID 25222170
5-[(4-Chlorophenyl)amino]benzo[c]2,6-naphthyridine-8-carboxylic acid
CID 50942446
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129
2-({2-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647257
2-{[2-(Quinolin-6-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647266
3-{[2-(Phenylamino)pyrimidin-4-yl]amino}naphthalene-2-carboxylic acid
CID 23647267

Frequently Asked Questions

What is the IUPAC name of 4-[[[7-(4-ethenylphenyl)-2-(pyrimidin-2-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[7-(4-ethenylphenyl)-2-(pyrimidin-2-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid (CID 176911474) is 4-[[[7-(4-ethenylphenyl)-2-(pyrimidin-2-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[7-(4-ethenylphenyl)-2-(pyrimidin-2-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[7-(4-ethenylphenyl)-2-(pyrimidin-2-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid is C=Cc1ccc(-c2ccc3c(NCc4ccc(C(=O)O)cc4)nc(Nc4ncccn4)nc3c2)cc1.
What is the InChIKey of 4-[[[7-(4-ethenylphenyl)-2-(pyrimidin-2-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid?
The InChIKey is QMEFGGLFUGYINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O2/c1-2-18-4-8-20(9-5-18)22-12-13-23-24(16-22)32-28(34-27-29-14-3-15-30-27)33-25(23)31-17-19-6-10-21(11-7-19)26(35)36/h2-16H,1,17H2,(H,35,36)(H2,29,30,31,32,33,34).
What are the key properties of 4-[[[7-(4-ethenylphenyl)-2-(pyrimidin-2-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid?
4-[[[7-(4-ethenylphenyl)-2-(pyrimidin-2-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid has a molecular weight of 474.52 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[7-(4-ethenylphenyl)-2-(pyrimidin-2-ylamino)quinazolin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 176911474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).