diethyl 2-[3-amino-5-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]propanedioate

C24H31N7O5 — CID 68587926

About diethyl 2-[3-amino-5-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]propanedioate

diethyl 2-[3-amino-5-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]propanedioate (PubChem CID 68587926) has the molecular formula C24H31N7O5 and a molecular weight of 497.56 g/mol. Its IUPAC name is diethyl 2-[3-amino-5-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[3-amino-5-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]propanedioate
• PubChem CID: 68587926
• Molecular Formula: C24H31N7O5
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.24
• IUPAC Name: diethyl 2-[3-amino-5-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]propanedioate
• SMILES: CCOC(=O)C(C(=O)OCC)c1ncc(Nc2nc3cccc(NC4CCC(O)CC4)n3n2)cc1N
• InChI: InChI=1S/C24H31N7O5/c1-3-35-22(33)20(23(34)36-4-2)21-17(25)12-15(13-26-21)28-24-29-19-7-5-6-18(31(19)30-24)27-14-8-10-16(32)11-9-14/h5-7,12-14,16,20,27,32H,3-4,8-11,25H2,1-2H3,(H,28,30)
• InChIKey: UXQZCLZQHFZVAW-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 165.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-amino-5-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]propanedioate?

The IUPAC name of diethyl 2-[3-amino-5-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]propanedioate (CID 68587926) is diethyl 2-[3-amino-5-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]propanedioate.

What is the SMILES notation for diethyl 2-[3-amino-5-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]propanedioate?

The canonical SMILES for diethyl 2-[3-amino-5-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]propanedioate is CCOC(=O)C(C(=O)OCC)c1ncc(Nc2nc3cccc(NC4CCC(O)CC4)n3n2)cc1N.

What is the InChIKey of diethyl 2-[3-amino-5-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]propanedioate?

The InChIKey is UXQZCLZQHFZVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O5/c1-3-35-22(33)20(23(34)36-4-2)21-17(25)12-15(13-26-21)28-24-29-19-7-5-6-18(31(19)30-24)27-14-8-10-16(32)11-9-14/h5-7,12-14,16,20,27,32H,3-4,8-11,25H2,1-2H3,(H,28,30).

What are the key properties of diethyl 2-[3-amino-5-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]propanedioate?

diethyl 2-[3-amino-5-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]propanedioate has a molecular weight of 497.56 g/mol, XLogP of 2.38, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[3-amino-5-[[5-[(4-hydroxycyclohexyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2-pyridinyl]propanedioate is sourced from PubChem (CID 68587926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).