benzyl 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoate

C31H26N6O3 — CID 73353595

IUPACbenzyl 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoate
SMILESNc1cc(C(=O)OCc2ccccc2)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C31H26N6O3/c32-26-17-24(30(39)40-20-22-5-2-1-3-6-22)12-13-28(26)36-29(38)23-10-8-21(9-11-23)18-35-31-34-16-14-27(37-31)25-7-4-15-33-19-25/h1-17,19H,18,20,32H2,(H,36,38)(H,34,35,37)
InChIKeyAPYLFXUAZAGFCK-UHFFFAOYSA-N
MW530.59 g/mol
LogP5.34
Rot. Bonds9

About benzyl 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoate

benzyl 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoate (PubChem CID 73353595) has the molecular formula C31H26N6O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is benzyl 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namebenzyl 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoate
PubChem CID73353595
Molecular FormulaC31H26N6O3
Molecular Weight530.59 g/mol
Exact Mass530.21
IUPAC Namebenzyl 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoate
SMILESNc1cc(C(=O)OCc2ccccc2)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C31H26N6O3/c32-26-17-24(30(39)40-20-22-5-2-1-3-6-22)12-13-28(26)36-29(38)23-10-8-21(9-11-23)18-35-31-34-16-14-27(37-31)25-7-4-15-33-19-25/h1-17,19H,18,20,32H2,(H,36,38)(H,34,35,37)
InChIKeyAPYLFXUAZAGFCK-UHFFFAOYSA-N
XLogP5.34
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoate?
The IUPAC name of benzyl 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoate (CID 73353595) is benzyl 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoate.
What is the SMILES notation for benzyl 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoate?
The canonical SMILES for benzyl 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoate is Nc1cc(C(=O)OCc2ccccc2)ccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1.
What is the InChIKey of benzyl 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoate?
The InChIKey is APYLFXUAZAGFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O3/c32-26-17-24(30(39)40-20-22-5-2-1-3-6-22)12-13-28(26)36-29(38)23-10-8-21(9-11-23)18-35-31-34-16-14-27(37-31)25-7-4-15-33-19-25/h1-17,19H,18,20,32H2,(H,36,38)(H,34,35,37).
What are the key properties of benzyl 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoate?
benzyl 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoate has a molecular weight of 530.59 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-4-[[4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzoyl]amino]benzoate is sourced from PubChem (CID 73353595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).