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

C18H16N8O3 — CID 169380019

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

2-[2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propanoic acid (PubChem CID 169380019) has the molecular formula C18H16N8O3 and a molecular weight of 392.38 g/mol. Its IUPAC name is 2-[2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propanoic acid
• PubChem CID: 169380019
• Molecular Formula: C18H16N8O3
• Molecular Weight: 392.38 g/mol
• Exact Mass: 392.13
• IUPAC Name: 2-[2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propanoic acid
• SMILES: CC(Oc1ccccc1C1N=C(NC#N)Nc2nc(N)c(C#N)c(N)c21)C(=O)O
• InChI: InChI=1S/C18H16N8O3/c1-8(17(27)28)29-11-5-3-2-4-9(11)14-12-13(21)10(6-19)15(22)25-16(12)26-18(24-14)23-7-20/h2-5,8,14H,1H3,(H,27,28)(H6,21,22,23,24,25,26)
• InChIKey: DRNUZBQHMUIWJG-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 195.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.38
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of 2-[2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propanoic acid (CID 169380019) is 2-[2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propanoic acid.

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

The canonical SMILES for 2-[2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propanoic acid is CC(Oc1ccccc1C1N=C(NC#N)Nc2nc(N)c(C#N)c(N)c21)C(=O)O.

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

The InChIKey is DRNUZBQHMUIWJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N8O3/c1-8(17(27)28)29-11-5-3-2-4-9(11)14-12-13(21)10(6-19)15(22)25-16(12)26-18(24-14)23-7-20/h2-5,8,14H,1H3,(H,27,28)(H6,21,22,23,24,25,26).

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

2-[2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propanoic acid has a molecular weight of 392.38 g/mol, XLogP of 0.91, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propanoic acid is sourced from PubChem (CID 169380019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).