6-[2-[[7-(2,4-dichlorophenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile

C24H21Cl2N9O2 — CID 59312927

About 6-[2-[[7-(2,4-dichlorophenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile

6-[2-[[7-(2,4-dichlorophenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 59312927) has the molecular formula C24H21Cl2N9O2 and a molecular weight of 538.40 g/mol. Its IUPAC name is 6-[2-[[7-(2,4-dichlorophenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[[7-(2,4-dichlorophenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile
• PubChem CID: 59312927
• Molecular Formula: C24H21Cl2N9O2
• Molecular Weight: 538.40 g/mol
• Exact Mass: 537.12
• IUPAC Name: 6-[2-[[7-(2,4-dichlorophenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3nc(C(=O)N4CCOCC4)nn23)nc1
• InChI: InChI=1S/C24H21Cl2N9O2/c25-16-2-3-17(18(26)11-16)19-12-21-32-22(23(36)34-7-9-37-10-8-34)33-35(21)24(31-19)29-6-5-28-20-4-1-15(13-27)14-30-20/h1-4,11-12,14H,5-10H2,(H,28,30)(H,29,31)
• InChIKey: JUJGPEMTEWEKQW-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 133.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.40
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[7-(2,4-dichlorophenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile?

The IUPAC name of 6-[2-[[7-(2,4-dichlorophenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 59312927) is 6-[2-[[7-(2,4-dichlorophenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[2-[[7-(2,4-dichlorophenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile?

The canonical SMILES for 6-[2-[[7-(2,4-dichlorophenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3nc(C(=O)N4CCOCC4)nn23)nc1.

What is the InChIKey of 6-[2-[[7-(2,4-dichlorophenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile?

The InChIKey is JUJGPEMTEWEKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N9O2/c25-16-2-3-17(18(26)11-16)19-12-21-32-22(23(36)34-7-9-37-10-8-34)33-35(21)24(31-19)29-6-5-28-20-4-1-15(13-27)14-30-20/h1-4,11-12,14H,5-10H2,(H,28,30)(H,29,31).

What are the key properties of 6-[2-[[7-(2,4-dichlorophenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile?

6-[2-[[7-(2,4-dichlorophenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 538.40 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[7-(2,4-dichlorophenyl)-2-(morpholine-4-carbonyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 59312927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).