2-[5-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

C26H24BrN9O3 — CID 169380574

About 2-[5-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[5-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 169380574) has the molecular formula C26H24BrN9O3 and a molecular weight of 590.44 g/mol. Its IUPAC name is 2-[5-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 169380574
• Molecular Formula: C26H24BrN9O3
• Molecular Weight: 590.44 g/mol
• Exact Mass: 589.12
• IUPAC Name: 2-[5-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
• SMILES: CCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c(Br)cc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C26H24BrN9O3/c1-3-38-18-8-14(16(27)9-19(18)39-11-20(37)33-17-7-5-4-6-13(17)2)23-21-22(30)15(10-28)24(31)35-25(21)36-26(34-23)32-12-29/h4-9,23H,3,11H2,1-2H3,(H,33,37)(H6,30,31,32,34,35,36)
• InChIKey: LKDZSPFDLPETRX-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 196.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.44
LogP ≤ 5	3.55
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-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[5-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 169380574) is 2-[5-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for 2-[5-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is CCOc1cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c(Br)cc1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[5-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is LKDZSPFDLPETRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN9O3/c1-3-38-18-8-14(16(27)9-19(18)39-11-20(37)33-17-7-5-4-6-13(17)2)23-21-22(30)15(10-28)24(31)35-25(21)36-26(34-23)32-12-29/h4-9,23H,3,11H2,1-2H3,(H,33,37)(H6,30,31,32,34,35,36).

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

2-[5-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 590.44 g/mol, XLogP of 3.55, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-4-[5,7-diamino-6-cyano-2-(cyanoamino)-1,4-dihydropyrido[2,3-d]pyrimidin-4-yl]-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 169380574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).