6-[3-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]pyridine-3-carbonitrile

C25H24Cl2N8O — CID 158380684

About 6-[3-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]pyridine-3-carbonitrile

6-[3-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]pyridine-3-carbonitrile (PubChem CID 158380684) has the molecular formula C25H24Cl2N8O and a molecular weight of 523.43 g/mol. Its IUPAC name is 6-[3-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]pyridine-3-carbonitrile
• PubChem CID: 158380684
• Molecular Formula: C25H24Cl2N8O
• Molecular Weight: 523.43 g/mol
• Exact Mass: 522.15
• IUPAC Name: 6-[3-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(CCCNc2nc(-c3ccc(Cl)cc3Cl)cc3nc(CN4CCOCC4)nn23)nc1
• InChI: InChI=1S/C25H24Cl2N8O/c26-18-4-6-20(21(27)12-18)22-13-24-32-23(16-34-8-10-36-11-9-34)33-35(24)25(31-22)29-7-1-2-19-5-3-17(14-28)15-30-19/h3-6,12-13,15H,1-2,7-11,16H2,(H,29,31)
• InChIKey: GVTBJHDLSAQUIW-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 104.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.43
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[3-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]pyridine-3-carbonitrile (CID 158380684) is 6-[3-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 6-[3-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]pyridine-3-carbonitrile is N#Cc1ccc(CCCNc2nc(-c3ccc(Cl)cc3Cl)cc3nc(CN4CCOCC4)nn23)nc1.

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

The InChIKey is GVTBJHDLSAQUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N8O/c26-18-4-6-20(21(27)12-18)22-13-24-32-23(16-34-8-10-36-11-9-34)33-35(24)25(31-22)29-7-1-2-19-5-3-17(14-28)15-30-19/h3-6,12-13,15H,1-2,7-11,16H2,(H,29,31).

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

6-[3-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]pyridine-3-carbonitrile has a molecular weight of 523.43 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[7-(2,4-dichlorophenyl)-2-(morpholin-4-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]propyl]pyridine-3-carbonitrile is sourced from PubChem (CID 158380684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).