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

C26H24N8O4 — CID 169381165

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

methyl 4-[3-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propoxy]benzoate (PubChem CID 169381165) has the molecular formula C26H24N8O4 and a molecular weight of 512.53 g/mol. Its IUPAC name is methyl 4-[3-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propoxy]benzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propoxy]benzoate
• PubChem CID: 169381165
• Molecular Formula: C26H24N8O4
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.19
• IUPAC Name: methyl 4-[3-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propoxy]benzoate
• SMILES: COC(=O)c1ccc(OCCCOc2ccc(C3N=C(NC#N)Nc4nc(N)c(C#N)c(N)c43)cc2)cc1
• InChI: InChI=1S/C26H24N8O4/c1-36-25(35)16-5-9-18(10-6-16)38-12-2-11-37-17-7-3-15(4-8-17)22-20-21(29)19(13-27)23(30)33-24(20)34-26(32-22)31-14-28/h3-10,22H,2,11-12H2,1H3,(H6,29,30,31,32,33,34)
• InChIKey: RMHQPTWHXSXLPJ-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 193.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propoxy]benzoate?

The IUPAC name of methyl 4-[3-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propoxy]benzoate (CID 169381165) is methyl 4-[3-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propoxy]benzoate.

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

The canonical SMILES for methyl 4-[3-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propoxy]benzoate is COC(=O)c1ccc(OCCCOc2ccc(C3N=C(NC#N)Nc4nc(N)c(C#N)c(N)c43)cc2)cc1.

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

The InChIKey is RMHQPTWHXSXLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O4/c1-36-25(35)16-5-9-18(10-6-16)38-12-2-11-37-17-7-3-15(4-8-17)22-20-21(29)19(13-27)23(30)33-24(20)34-26(32-22)31-14-28/h3-10,22H,2,11-12H2,1H3,(H6,29,30,31,32,33,34).

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

methyl 4-[3-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propoxy]benzoate has a molecular weight of 512.53 g/mol, XLogP of 2.69, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]phenoxy]propoxy]benzoate is sourced from PubChem (CID 169381165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).