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

C21H17BN8O2 — CID 169381447

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

[4-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]phenyl]boronic acid (PubChem CID 169381447) has the molecular formula C21H17BN8O2 and a molecular weight of 424.23 g/mol. Its IUPAC name is [4-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]phenyl]boronic acid
• PubChem CID: 169381447
• Molecular Formula: C21H17BN8O2
• Molecular Weight: 424.23 g/mol
• Exact Mass: 424.16
• IUPAC Name: [4-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]phenyl]boronic acid
• SMILES: N#CNC1=NC(c2cccc(-c3ccc(B(O)O)cc3)c2)c2c(nc(N)c(C#N)c2N)N1
• InChI: InChI=1S/C21H17BN8O2/c23-9-15-17(25)16-18(28-21(27-10-24)30-20(16)29-19(15)26)13-3-1-2-12(8-13)11-4-6-14(7-5-11)22(31)32/h1-8,18,31-32H,(H6,25,26,27,28,29,30)
• InChIKey: FBJPQIGFIARPIB-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 189.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.23
LogP ≤ 5	0.41
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 [4-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]phenyl]boronic acid?

The IUPAC name of [4-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]phenyl]boronic acid (CID 169381447) is [4-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]phenyl]boronic acid.

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

The canonical SMILES for [4-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]phenyl]boronic acid is N#CNC1=NC(c2cccc(-c3ccc(B(O)O)cc3)c2)c2c(nc(N)c(C#N)c2N)N1.

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

The InChIKey is FBJPQIGFIARPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BN8O2/c23-9-15-17(25)16-18(28-21(27-10-24)30-20(16)29-19(15)26)13-3-1-2-12(8-13)11-4-6-14(7-5-11)22(31)32/h1-8,18,31-32H,(H6,25,26,27,28,29,30).

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

[4-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]phenyl]boronic acid has a molecular weight of 424.23 g/mol, XLogP of 0.41, 3 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenyl]phenyl]boronic acid is sourced from PubChem (CID 169381447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).