ethyl 4-[(3-amino-2-pyridinyl)amino]benzoate;ethyl 4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]benzoate

C34H33N7O5 — CID 160687820

IUPACethyl 4-[(3-amino-2-pyridinyl)amino]benzoate;ethyl 4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncccc2N)cc1.CCOC(=O)c1ccc(Nc2ncccc2NC(=O)c2ccccn2)cc1
InChIInChI=1S/C20H18N4O3.C14H15N3O2/c1-2-27-20(26)14-8-10-15(11-9-14)23-18-16(7-5-13-22-18)24-19(25)17-6-3-4-12-21-17;1-2-19-14(18)10-5-7-11(8-6-10)17-13-12(15)4-3-9-16-13/h3-13H,2H2,1H3,(H,22,23)(H,24,25);3-9H,2,15H2,1H3,(H,16,17)
InChIKeyROZRPBWMSPZOSV-UHFFFAOYSA-N
MW619.68 g/mol
LogP6.23
Rot. Bonds10

About ethyl 4-[(3-amino-2-pyridinyl)amino]benzoate;ethyl 4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]benzoate

ethyl 4-[(3-amino-2-pyridinyl)amino]benzoate;ethyl 4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]benzoate (PubChem CID 160687820) has the molecular formula C34H33N7O5 and a molecular weight of 619.68 g/mol. Its IUPAC name is ethyl 4-[(3-amino-2-pyridinyl)amino]benzoate;ethyl 4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-amino-2-pyridinyl)amino]benzoate;ethyl 4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]benzoate
PubChem CID160687820
Molecular FormulaC34H33N7O5
Molecular Weight619.68 g/mol
Exact Mass619.25
IUPAC Nameethyl 4-[(3-amino-2-pyridinyl)amino]benzoate;ethyl 4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ncccc2N)cc1.CCOC(=O)c1ccc(Nc2ncccc2NC(=O)c2ccccn2)cc1
InChIInChI=1S/C20H18N4O3.C14H15N3O2/c1-2-27-20(26)14-8-10-15(11-9-14)23-18-16(7-5-13-22-18)24-19(25)17-6-3-4-12-21-17;1-2-19-14(18)10-5-7-11(8-6-10)17-13-12(15)4-3-9-16-13/h3-13H,2H2,1H3,(H,22,23)(H,24,25);3-9H,2,15H2,1H3,(H,16,17)
InChIKeyROZRPBWMSPZOSV-UHFFFAOYSA-N
XLogP6.23
TPSA170.45 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500619.68
LogP ≤ 56.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze ethyl 4-[(3-amino-2-pyridinyl)amino]benzoate;ethyl 4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]benzoate 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

ethyl 4-[8-(pyridine-2-carbonylamino)naphthalen-1-yl]benzoate
CID 71659694
propyl 4-(pyridine-2-carbonylamino)benzoate
CID 17353106
ethyl 4-[[4-[(2-methoxyphenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317585
ethyl 4-[[5-amino-6-[2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoate
CID 22545595
N-[2-(4-methylanilino)phenyl]pyridine-2-carboxamide
CID 108745005
ethyl 4-[[2-methyl-6-[(2-methylphenyl)carbamoyl]pyrimidin-4-yl]amino]benzoate
CID 112848178
ethyl pyridine-2-carboxylate
CID 17307
ethyl 3-[[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzoate
CID 19153439
ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19146406
methyl 4-amino-3-(pyridine-2-carbonylamino)benzoate
CID 110481979
ethyl 3-[[5-amino-6-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoate
CID 19146402
ethyl 2-[4-[(3-amino-2-pyridinyl)amino]-2-chlorophenyl]acetate
CID 67021554

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-amino-2-pyridinyl)amino]benzoate;ethyl 4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]benzoate?
The IUPAC name of ethyl 4-[(3-amino-2-pyridinyl)amino]benzoate;ethyl 4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]benzoate (CID 160687820) is ethyl 4-[(3-amino-2-pyridinyl)amino]benzoate;ethyl 4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-amino-2-pyridinyl)amino]benzoate;ethyl 4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]benzoate?
The canonical SMILES for ethyl 4-[(3-amino-2-pyridinyl)amino]benzoate;ethyl 4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]benzoate is CCOC(=O)c1ccc(Nc2ncccc2N)cc1.CCOC(=O)c1ccc(Nc2ncccc2NC(=O)c2ccccn2)cc1.
What is the InChIKey of ethyl 4-[(3-amino-2-pyridinyl)amino]benzoate;ethyl 4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]benzoate?
The InChIKey is ROZRPBWMSPZOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3.C14H15N3O2/c1-2-27-20(26)14-8-10-15(11-9-14)23-18-16(7-5-13-22-18)24-19(25)17-6-3-4-12-21-17;1-2-19-14(18)10-5-7-11(8-6-10)17-13-12(15)4-3-9-16-13/h3-13H,2H2,1H3,(H,22,23)(H,24,25);3-9H,2,15H2,1H3,(H,16,17).
What are the key properties of ethyl 4-[(3-amino-2-pyridinyl)amino]benzoate;ethyl 4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]benzoate?
ethyl 4-[(3-amino-2-pyridinyl)amino]benzoate;ethyl 4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]benzoate has a molecular weight of 619.68 g/mol, XLogP of 6.23, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-amino-2-pyridinyl)amino]benzoate;ethyl 4-[[3-(pyridine-2-carbonylamino)-2-pyridinyl]amino]benzoate is sourced from PubChem (CID 160687820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).