3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoic acid

C24H20N6O3 — CID 73346009

IUPAC3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C24H20N6O3/c25-19-12-17(23(32)33)7-8-21(19)29-22(31)16-5-3-15(4-6-16)13-28-24-27-11-9-20(30-24)18-2-1-10-26-14-18/h1-12,14H,13,25H2,(H,29,31)(H,32,33)(H,27,28,30)
InChIKeyGYRGLLYUHKTDTO-UHFFFAOYSA-N
MW440.46 g/mol
LogP3.68
Rot. Bonds7

About 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoic acid

3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoic acid (PubChem CID 73346009) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoic acid
PubChem CID73346009
Molecular FormulaC24H20N6O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoic acid
SMILESNc1cc(C(=O)O)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C24H20N6O3/c25-19-12-17(23(32)33)7-8-21(19)29-22(31)16-5-3-15(4-6-16)13-28-24-27-11-9-20(30-24)18-2-1-10-26-14-18/h1-12,14H,13,25H2,(H,29,31)(H,32,33)(H,27,28,30)
InChIKeyGYRGLLYUHKTDTO-UHFFFAOYSA-N
XLogP3.68
TPSA143.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoic acid?
The IUPAC name of 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoic acid (CID 73346009) is 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoic acid is Nc1cc(C(=O)O)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1.
What is the InChIKey of 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoic acid?
The InChIKey is GYRGLLYUHKTDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3/c25-19-12-17(23(32)33)7-8-21(19)29-22(31)16-5-3-15(4-6-16)13-28-24-27-11-9-20(30-24)18-2-1-10-26-14-18/h1-12,14H,13,25H2,(H,29,31)(H,32,33)(H,27,28,30).
What are the key properties of 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoic acid?
3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoic acid has a molecular weight of 440.46 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 73346009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).