N-(1-aminoethylidene)-2-[[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]amino]ethanimidamide

C21H28N8O — CID 138746762

About N-(1-aminoethylidene)-2-[[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]amino]ethanimidamide

N-(1-aminoethylidene)-2-[[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]amino]ethanimidamide (PubChem CID 138746762) has the molecular formula C21H28N8O and a molecular weight of 408.51 g/mol. Its IUPAC name is N-(1-aminoethylidene)-2-[[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]amino]ethanimidamide.

Molecular Properties

• Compound Name: N-(1-aminoethylidene)-2-[[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]amino]ethanimidamide
• PubChem CID: 138746762
• Molecular Formula: C21H28N8O
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.24
• IUPAC Name: N-(1-aminoethylidene)-2-[[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]amino]ethanimidamide
• SMILES: [H]/N=C(CNc1cc(-c2cccnc2OCC)nc2c(C)nn(C(C)C)c12)\N=C(/C)N
• InChI: InChI=1S/C21H28N8O/c1-6-30-21-15(8-7-9-24-21)16-10-17(25-11-18(23)26-14(5)22)20-19(27-16)13(4)28-29(20)12(2)3/h7-10,12H,6,11H2,1-5H3,(H,25,27)(H3,22,23,26)
• InChIKey: XSJCEYKTVBIFKU-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 127.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-aminoethylidene)-2-[[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]amino]ethanimidamide?

The IUPAC name of N-(1-aminoethylidene)-2-[[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]amino]ethanimidamide (CID 138746762) is N-(1-aminoethylidene)-2-[[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]amino]ethanimidamide.

What is the SMILES notation for N-(1-aminoethylidene)-2-[[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]amino]ethanimidamide?

The canonical SMILES for N-(1-aminoethylidene)-2-[[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]amino]ethanimidamide is [H]/N=C(CNc1cc(-c2cccnc2OCC)nc2c(C)nn(C(C)C)c12)\N=C(/C)N.

What is the InChIKey of N-(1-aminoethylidene)-2-[[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]amino]ethanimidamide?

The InChIKey is XSJCEYKTVBIFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N8O/c1-6-30-21-15(8-7-9-24-21)16-10-17(25-11-18(23)26-14(5)22)20-19(27-16)13(4)28-29(20)12(2)3/h7-10,12H,6,11H2,1-5H3,(H,25,27)(H3,22,23,26).

What are the key properties of N-(1-aminoethylidene)-2-[[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]amino]ethanimidamide?

N-(1-aminoethylidene)-2-[[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]amino]ethanimidamide has a molecular weight of 408.51 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-aminoethylidene)-2-[[5-(2-ethoxy-3-pyridinyl)-3-methyl-1-propan-2-ylpyrazolo[4,5-b]pyridin-7-yl]amino]ethanimidamide is sourced from PubChem (CID 138746762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).