[6-chloro-4-(pyridin-3-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;pyridin-3-amine

C43H38Cl6N10O7 — CID 158220450

IUPAC[6-chloro-4-(pyridin-3-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;pyridin-3-amine
SMILESCCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1Nc1cccnc1.Nc1cccnc1.O=C(O)c1cnc(Cl)cc1Cl.OCc1cnc(Cl)cc1Nc1cccnc1
InChIInChI=1S/C13H12ClN3O2.C11H10ClN3O.C8H7Cl2NO2.C6H3Cl2NO2.C5H6N2/c1-2-19-13(18)10-8-16-12(14)6-11(10)17-9-4-3-5-15-7-9;12-11-4-10(8(7-16)5-14-11)15-9-2-1-3-13-6-9;1-2-13-8(12)5-4-11-7(10)3-6(5)9;7-4-1-5(8)9-2-3(4)6(10)11;6-5-2-1-3-7-4-5/h3-8H,2H2,1H3,(H,16,17);1-6,16H,7H2,(H,14,15);3-4H,2H2,1H3;1-2H,(H,10,11);1-4H,6H2
InChIKeyGDEGZBFSDZIRGU-UHFFFAOYSA-N
MW1019.56 g/mol
LogP10.73
Rot. Bonds10

About [6-chloro-4-(pyridin-3-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;pyridin-3-amine

[6-chloro-4-(pyridin-3-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;pyridin-3-amine (PubChem CID 158220450) has the molecular formula C43H38Cl6N10O7 and a molecular weight of 1019.56 g/mol. Its IUPAC name is [6-chloro-4-(pyridin-3-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;pyridin-3-amine.

Molecular Properties

Compound Name[6-chloro-4-(pyridin-3-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;pyridin-3-amine
PubChem CID158220450
Molecular FormulaC43H38Cl6N10O7
Molecular Weight1019.56 g/mol
Exact Mass1016.11
IUPAC Name[6-chloro-4-(pyridin-3-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;pyridin-3-amine
SMILESCCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1Nc1cccnc1.Nc1cccnc1.O=C(O)c1cnc(Cl)cc1Cl.OCc1cnc(Cl)cc1Nc1cccnc1
InChIInChI=1S/C13H12ClN3O2.C11H10ClN3O.C8H7Cl2NO2.C6H3Cl2NO2.C5H6N2/c1-2-19-13(18)10-8-16-12(14)6-11(10)17-9-4-3-5-15-7-9;12-11-4-10(8(7-16)5-14-11)15-9-2-1-3-13-6-9;1-2-13-8(12)5-4-11-7(10)3-6(5)9;7-4-1-5(8)9-2-3(4)6(10)11;6-5-2-1-3-7-4-5/h3-8H,2H2,1H3,(H,16,17);1-6,16H,7H2,(H,14,15);3-4H,2H2,1H3;1-2H,(H,10,11);1-4H,6H2
InChIKeyGDEGZBFSDZIRGU-UHFFFAOYSA-N
XLogP10.73
TPSA250.44 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001019.56
LogP ≤ 510.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [6-chloro-4-(pyridin-3-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(pyridin-3-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;pyridin-3-amine?
The IUPAC name of [6-chloro-4-(pyridin-3-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;pyridin-3-amine (CID 158220450) is [6-chloro-4-(pyridin-3-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;pyridin-3-amine.
What is the SMILES notation for [6-chloro-4-(pyridin-3-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;pyridin-3-amine?
The canonical SMILES for [6-chloro-4-(pyridin-3-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;pyridin-3-amine is CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1Nc1cccnc1.Nc1cccnc1.O=C(O)c1cnc(Cl)cc1Cl.OCc1cnc(Cl)cc1Nc1cccnc1.
What is the InChIKey of [6-chloro-4-(pyridin-3-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;pyridin-3-amine?
The InChIKey is GDEGZBFSDZIRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2.C11H10ClN3O.C8H7Cl2NO2.C6H3Cl2NO2.C5H6N2/c1-2-19-13(18)10-8-16-12(14)6-11(10)17-9-4-3-5-15-7-9;12-11-4-10(8(7-16)5-14-11)15-9-2-1-3-13-6-9;1-2-13-8(12)5-4-11-7(10)3-6(5)9;7-4-1-5(8)9-2-3(4)6(10)11;6-5-2-1-3-7-4-5/h3-8H,2H2,1H3,(H,16,17);1-6,16H,7H2,(H,14,15);3-4H,2H2,1H3;1-2H,(H,10,11);1-4H,6H2.
What are the key properties of [6-chloro-4-(pyridin-3-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;pyridin-3-amine?
[6-chloro-4-(pyridin-3-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;pyridin-3-amine has a molecular weight of 1019.56 g/mol, XLogP of 10.73, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(pyridin-3-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-3-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;pyridin-3-amine is sourced from PubChem (CID 158220450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).