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

C19H17ClN8O4 — CID 169380687

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

2-[5-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid (PubChem CID 169380687) has the molecular formula C19H17ClN8O4 and a molecular weight of 456.85 g/mol. Its IUPAC name is 2-[5-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid
• PubChem CID: 169380687
• Molecular Formula: C19H17ClN8O4
• Molecular Weight: 456.85 g/mol
• Exact Mass: 456.11
• IUPAC Name: 2-[5-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid
• SMILES: CCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c(Cl)cc1OCC(=O)O
• InChI: InChI=1S/C19H17ClN8O4/c1-2-31-11-3-8(10(20)4-12(11)32-6-13(29)30)16-14-15(23)9(5-21)17(24)27-18(14)28-19(26-16)25-7-22/h3-4,16H,2,6H2,1H3,(H,29,30)(H6,23,24,25,26,27,28)
• InChIKey: AOUFMAZHYUFXIY-UHFFFAOYSA-N
• XLogP: 1.57
• TPSA: 204.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.85
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid (CID 169380687) is 2-[5-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[5-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid is CCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c(Cl)cc1OCC(=O)O.

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

The InChIKey is AOUFMAZHYUFXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN8O4/c1-2-31-11-3-8(10(20)4-12(11)32-6-13(29)30)16-14-15(23)9(5-21)17(24)27-18(14)28-19(26-16)25-7-22/h3-4,16H,2,6H2,1H3,(H,29,30)(H6,23,24,25,26,27,28).

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

2-[5-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid has a molecular weight of 456.85 g/mol, XLogP of 1.57, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]acetic acid is sourced from PubChem (CID 169380687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).