[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] furan-2-carboxylate

C22H18N8O4 — CID 169380302

About [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] furan-2-carboxylate

[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] furan-2-carboxylate (PubChem CID 169380302) has the molecular formula C22H18N8O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] furan-2-carboxylate.

Molecular Properties

• Compound Name: [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] furan-2-carboxylate
• PubChem CID: 169380302
• Molecular Formula: C22H18N8O4
• Molecular Weight: 458.44 g/mol
• Exact Mass: 458.15
• IUPAC Name: [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] furan-2-carboxylate
• SMILES: CCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OC(=O)c1ccco1
• InChI: InChI=1S/C22H18N8O4/c1-2-32-15-8-11(5-6-13(15)34-21(31)14-4-3-7-33-14)18-16-17(25)12(9-23)19(26)29-20(16)30-22(28-18)27-10-24/h3-8,18H,2H2,1H3,(H6,25,26,27,28,29,30)
• InChIKey: VJERKRCRTHBMIU-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 197.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.44
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] furan-2-carboxylate (CID 169380302) is [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] furan-2-carboxylate.

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

The canonical SMILES for [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] furan-2-carboxylate is CCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OC(=O)c1ccco1.

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

The InChIKey is VJERKRCRTHBMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O4/c1-2-32-15-8-11(5-6-13(15)34-21(31)14-4-3-7-33-14)18-16-17(25)12(9-23)19(26)29-20(16)30-22(28-18)27-10-24/h3-8,18H,2H2,1H3,(H6,25,26,27,28,29,30).

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

[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] furan-2-carboxylate has a molecular weight of 458.44 g/mol, XLogP of 2.27, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 169380302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).