[[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C20H24ClFN4O9P2 — CID 146681259

About [[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 146681259) has the molecular formula C20H24ClFN4O9P2 and a molecular weight of 580.83 g/mol. Its IUPAC name is [[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

• Compound Name: [[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• PubChem CID: 146681259
• Molecular Formula: C20H24ClFN4O9P2
• Molecular Weight: 580.83 g/mol
• Exact Mass: 580.07
• IUPAC Name: [[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
• SMILES: CC(Nc1cc(Cl)nc2c1cnn2C1OC(COP(=O)(O)CP(=O)(O)O)C(O)C1O)c1ccccc1F
• InChI: InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31)
• InChIKey: MFYLCAMJNGIULC-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 196.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.83
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The IUPAC name of [[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 146681259) is [[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

What is the SMILES notation for [[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The canonical SMILES for [[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is CC(Nc1cc(Cl)nc2c1cnn2C1OC(COP(=O)(O)CP(=O)(O)O)C(O)C1O)c1ccccc1F.

What is the InChIKey of [[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

The InChIKey is MFYLCAMJNGIULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O9P2/c1-10(11-4-2-3-5-13(11)22)24-14-6-16(21)25-19-12(14)7-23-26(19)20-18(28)17(27)15(35-20)8-34-37(32,33)9-36(29,30)31/h2-7,10,15,17-18,20,27-28H,8-9H2,1H3,(H,24,25)(H,32,33)(H2,29,30,31).

What are the key properties of [[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?

[[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 580.83 g/mol, XLogP of 2.35, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-[6-chloro-4-[1-(2-fluorophenyl)ethylamino]pyrazolo[5,4-b]pyridin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 146681259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).