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

C24H20N8O3 — CID 169380290

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

[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenyl] 4-methylbenzoate (PubChem CID 169380290) has the molecular formula C24H20N8O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

• Compound Name: [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenyl] 4-methylbenzoate
• PubChem CID: 169380290
• Molecular Formula: C24H20N8O3
• Molecular Weight: 468.48 g/mol
• Exact Mass: 468.17
• IUPAC Name: [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenyl] 4-methylbenzoate
• SMILES: COc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OC(=O)c1ccc(C)cc1
• InChI: InChI=1S/C24H20N8O3/c1-12-3-5-13(6-4-12)23(33)35-16-8-7-14(9-17(16)34-2)20-18-19(27)15(10-25)21(28)31-22(18)32-24(30-20)29-11-26/h3-9,20H,1-2H3,(H6,27,28,29,30,31,32)
• InChIKey: QBJHSRXXUPVUHJ-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 184.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.48
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-methoxyphenyl] 4-methylbenzoate?

The IUPAC name of [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenyl] 4-methylbenzoate (CID 169380290) is [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenyl] 4-methylbenzoate.

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

The canonical SMILES for [4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenyl] 4-methylbenzoate is COc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)ccc1OC(=O)c1ccc(C)cc1.

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

The InChIKey is QBJHSRXXUPVUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N8O3/c1-12-3-5-13(6-4-12)23(33)35-16-8-7-14(9-17(16)34-2)20-18-19(27)15(10-25)21(28)31-22(18)32-24(30-20)29-11-26/h3-9,20H,1-2H3,(H6,27,28,29,30,31,32).

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

[4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-methoxyphenyl] 4-methylbenzoate has a molecular weight of 468.48 g/mol, XLogP of 2.60, 4 rotatable bonds, 4 hydrogen bond donors, and 11 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-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 169380290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).