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

C23H19Cl2N11 — CID 59313033

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

2-amino-6-[2-[[7-(2,4-dichlorophenyl)-2-(pyrazol-1-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile (PubChem CID 59313033) has the molecular formula C23H19Cl2N11 and a molecular weight of 520.39 g/mol. Its IUPAC name is 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-2-(pyrazol-1-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-2-(pyrazol-1-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile
• PubChem CID: 59313033
• Molecular Formula: C23H19Cl2N11
• Molecular Weight: 520.39 g/mol
• Exact Mass: 519.12
• IUPAC Name: 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-2-(pyrazol-1-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3nc(Cn4cccn4)nn23)nc1N
• InChI: InChI=1S/C23H19Cl2N11/c24-15-3-4-16(17(25)10-15)18-11-21-32-20(13-35-9-1-6-30-35)34-36(21)23(31-18)29-8-7-28-19-5-2-14(12-26)22(27)33-19/h1-6,9-11H,7-8,13H2,(H,29,31)(H3,27,28,33)
• InChIKey: GYRMEQLYXMTYJB-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 147.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.39
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-2-(pyrazol-1-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile (CID 59313033) is 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-2-(pyrazol-1-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile.

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

The canonical SMILES for 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-2-(pyrazol-1-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cc3nc(Cn4cccn4)nn23)nc1N.

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

The InChIKey is GYRMEQLYXMTYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N11/c24-15-3-4-16(17(25)10-15)18-11-21-32-20(13-35-9-1-6-30-35)34-36(21)23(31-18)29-8-7-28-19-5-2-14(12-26)22(27)33-19/h1-6,9-11H,7-8,13H2,(H,29,31)(H3,27,28,33).

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

2-amino-6-[2-[[7-(2,4-dichlorophenyl)-2-(pyrazol-1-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile has a molecular weight of 520.39 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[2-[[7-(2,4-dichlorophenyl)-2-(pyrazol-1-ylmethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]amino]ethylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 59313033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).