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

C24H20N8O4 — CID 169379608

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

4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 169379608) has the molecular formula C24H20N8O4 and a molecular weight of 484.48 g/mol. Its IUPAC name is 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 169379608
• Molecular Formula: C24H20N8O4
• Molecular Weight: 484.48 g/mol
• Exact Mass: 484.16
• IUPAC Name: 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]methyl]benzoic acid
• SMILES: COc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C24H20N8O4/c1-35-17-8-14(6-7-16(17)36-10-12-2-4-13(5-3-12)23(33)34)20-18-19(27)15(9-25)21(28)31-22(18)32-24(30-20)29-11-26/h2-8,20H,10H2,1H3,(H,33,34)(H6,27,28,29,30,31,32)
• InChIKey: RKAWECNNDNONMR-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 204.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.48
LogP ≤ 5	2.35
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 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]methyl]benzoic acid (CID 169379608) is 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]methyl]benzoic acid is COc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OCc1ccc(C(=O)O)cc1.

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

The InChIKey is RKAWECNNDNONMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N8O4/c1-35-17-8-14(6-7-16(17)36-10-12-2-4-13(5-3-12)23(33)34)20-18-19(27)15(9-25)21(28)31-22(18)32-24(30-20)29-11-26/h2-8,20H,10H2,1H3,(H,33,34)(H6,27,28,29,30,31,32).

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

4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 484.48 g/mol, XLogP of 2.35, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 169379608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).