3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine

C₃₃H₄₁N₁₁O₄ — CID 121421009

About 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine

3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine (PubChem CID 121421009) has the molecular formula C₃₃H₄₁N₁₁O₄ and a molecular weight of 655.76 g/mol. Its IUPAC name is 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine.

Molecular Properties

• Compound Name: 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine
• PubChem CID: 121421009
• Molecular Formula: C₃₃H₄₁N₁₁O₄
• Molecular Weight: 655.76 g/mol
• Exact Mass: 655.33
• IUPAC Name: 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine
• SMILES: [H]/N=C1\C=C(N)/C(=N/c2c(OCCCN3CCOCC3)nn3ccccc23)N=C1Nc1c(OCCCN2CCOCC2)nn2ccccc12
• InChI: InChI=1S/C33H41N11O4/c34-24-23-25(35)31(37-29-27-8-2-4-12-44(27)40-33(29)48-18-6-10-42-15-21-46-22-16-42)38-30(24)36-28-26-7-1-3-11-43(26)39-32(28)47-17-5-9-41-13-19-45-20-14-41/h1-4,7-8,11-12,23,34H,5-6,9-10,13-22,35H2,(H,36,37,38)/b34-24+
• InChIKey: JVRVGNMPIISLSB-JGRMKTMXSA-N
• XLogP: 2.60
• TPSA: 164.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.76
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine?

The IUPAC name of 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine (CID 121421009) is 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine.

What is the SMILES notation for 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine?

The canonical SMILES for 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine is [H]/N=C1\C=C(N)/C(=N/c2c(OCCCN3CCOCC3)nn3ccccc23)N=C1Nc1c(OCCCN2CCOCC2)nn2ccccc12.

What is the InChIKey of 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine?

The InChIKey is JVRVGNMPIISLSB-JGRMKTMXSA-N. The full InChI is InChI=1S/C33H41N11O4/c34-24-23-25(35)31(37-29-27-8-2-4-12-44(27)40-33(29)48-18-6-10-42-15-21-46-22-16-42)38-30(24)36-28-26-7-1-3-11-43(26)39-32(28)47-17-5-9-41-13-19-45-20-14-41/h1-4,7-8,11-12,23,34H,5-6,9-10,13-22,35H2,(H,36,37,38)/b34-24+.

What are the key properties of 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine?

3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine has a molecular weight of 655.76 g/mol, XLogP of 2.60, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-imino-2-N-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]-6-[2-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyridin-3-yl]iminopyridine-2,5-diamine is sourced from PubChem (CID 121421009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121421009 — identifiers, structure, computed properties (public domain)

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