4-[[[7-(4-ethenylphenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]methyl]benzoic acid

C29H22N4O2 — CID 176911485

IUPAC4-[[[7-(4-ethenylphenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]methyl]benzoic acid
SMILESC=Cc1ccc(-c2ccc3c(NCc4ccc(C(=O)O)cc4)nc(-c4cccnc4)nc3c2)cc1
InChIInChI=1S/C29H22N4O2/c1-2-19-5-9-21(10-6-19)23-13-14-25-26(16-23)32-27(24-4-3-15-30-18-24)33-28(25)31-17-20-7-11-22(12-8-20)29(34)35/h2-16,18H,1,17H2,(H,34,35)(H,31,32,33)
InChIKeyXPUCOVKXTBQRBM-UHFFFAOYSA-N
MW458.52 g/mol
LogP6.31
Rot. Bonds7

About 4-[[[7-(4-ethenylphenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]methyl]benzoic acid

4-[[[7-(4-ethenylphenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]methyl]benzoic acid (PubChem CID 176911485) has the molecular formula C29H22N4O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-[[[7-(4-ethenylphenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[7-(4-ethenylphenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]methyl]benzoic acid
PubChem CID176911485
Molecular FormulaC29H22N4O2
Molecular Weight458.52 g/mol
Exact Mass458.17
IUPAC Name4-[[[7-(4-ethenylphenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]methyl]benzoic acid
SMILESC=Cc1ccc(-c2ccc3c(NCc4ccc(C(=O)O)cc4)nc(-c4cccnc4)nc3c2)cc1
InChIInChI=1S/C29H22N4O2/c1-2-19-5-9-21(10-6-19)23-13-14-25-26(16-23)32-27(24-4-3-15-30-18-24)33-28(25)31-17-20-7-11-22(12-8-20)29(34)35/h2-16,18H,1,17H2,(H,34,35)(H,31,32,33)
InChIKeyXPUCOVKXTBQRBM-UHFFFAOYSA-N
XLogP6.31
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[7-(4-ethenylphenyl)-2-pyridin-3-ylquinazolin-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-pyridin-3-ylquinazolin-4-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[7-(4-ethenylphenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]methyl]benzoic acid (CID 176911485) is 4-[[[7-(4-ethenylphenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[7-(4-ethenylphenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[7-(4-ethenylphenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]methyl]benzoic acid is C=Cc1ccc(-c2ccc3c(NCc4ccc(C(=O)O)cc4)nc(-c4cccnc4)nc3c2)cc1.
What is the InChIKey of 4-[[[7-(4-ethenylphenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]methyl]benzoic acid?
The InChIKey is XPUCOVKXTBQRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O2/c1-2-19-5-9-21(10-6-19)23-13-14-25-26(16-23)32-27(24-4-3-15-30-18-24)33-28(25)31-17-20-7-11-22(12-8-20)29(34)35/h2-16,18H,1,17H2,(H,34,35)(H,31,32,33).
What are the key properties of 4-[[[7-(4-ethenylphenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]methyl]benzoic acid?
4-[[[7-(4-ethenylphenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]methyl]benzoic acid has a molecular weight of 458.52 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[7-(4-ethenylphenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 176911485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).