[2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-4-fluorophenyl]boronic acid

C15H12BFN8O2 — CID 169378805

About [2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-4-fluorophenyl]boronic acid

[2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-4-fluorophenyl]boronic acid (PubChem CID 169378805) has the molecular formula C15H12BFN8O2 and a molecular weight of 366.13 g/mol. Its IUPAC name is [2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-4-fluorophenyl]boronic acid.

Molecular Properties

• Compound Name: [2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-4-fluorophenyl]boronic acid
• PubChem CID: 169378805
• Molecular Formula: C15H12BFN8O2
• Molecular Weight: 366.13 g/mol
• Exact Mass: 366.12
• IUPAC Name: [2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-4-fluorophenyl]boronic acid
• SMILES: N#CNC1=NC(c2cc(F)ccc2B(O)O)c2c(nc(N)c(C#N)c2N)N1
• InChI: InChI=1S/C15H12BFN8O2/c17-6-1-2-9(16(26)27)7(3-6)12-10-11(20)8(4-18)13(21)24-14(10)25-15(23-12)22-5-19/h1-3,12,26-27H,(H6,20,21,22,23,24,25)
• InChIKey: QNVFPJWSVWBFLV-UHFFFAOYSA-N
• XLogP: -1.12
• TPSA: 189.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	366.13
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-4-fluorophenyl]boronic acid?

The IUPAC name of [2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-4-fluorophenyl]boronic acid (CID 169378805) is [2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-4-fluorophenyl]boronic acid.

What is the SMILES notation for [2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-4-fluorophenyl]boronic acid?

The canonical SMILES for [2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-4-fluorophenyl]boronic acid is N#CNC1=NC(c2cc(F)ccc2B(O)O)c2c(nc(N)c(C#N)c2N)N1.

What is the InChIKey of [2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-4-fluorophenyl]boronic acid?

The InChIKey is QNVFPJWSVWBFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BFN8O2/c17-6-1-2-9(16(26)27)7(3-6)12-10-11(20)8(4-18)13(21)24-14(10)25-15(23-12)22-5-19/h1-3,12,26-27H,(H6,20,21,22,23,24,25).

What are the key properties of [2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-4-fluorophenyl]boronic acid?

[2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-4-fluorophenyl]boronic acid has a molecular weight of 366.13 g/mol, XLogP of -1.12, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-4-fluorophenyl]boronic acid is sourced from PubChem (CID 169378805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).