[5,7-diamino-6-cyano-4-[3-(6-fluoro-3-pyridinyl)-5-methylphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

C21H16FN9 — CID 169381429

About [5,7-diamino-6-cyano-4-[3-(6-fluoro-3-pyridinyl)-5-methylphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide

[5,7-diamino-6-cyano-4-[3-(6-fluoro-3-pyridinyl)-5-methylphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (PubChem CID 169381429) has the molecular formula C21H16FN9 and a molecular weight of 413.42 g/mol. Its IUPAC name is [5,7-diamino-6-cyano-4-[3-(6-fluoro-3-pyridinyl)-5-methylphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

Molecular Properties

• Compound Name: [5,7-diamino-6-cyano-4-[3-(6-fluoro-3-pyridinyl)-5-methylphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• PubChem CID: 169381429
• Molecular Formula: C21H16FN9
• Molecular Weight: 413.42 g/mol
• Exact Mass: 413.15
• IUPAC Name: [5,7-diamino-6-cyano-4-[3-(6-fluoro-3-pyridinyl)-5-methylphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide
• SMILES: Cc1cc(-c2ccc(F)nc2)cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c1
• InChI: InChI=1S/C21H16FN9/c1-10-4-12(11-2-3-15(22)27-8-11)6-13(5-10)18-16-17(25)14(7-23)19(26)30-20(16)31-21(29-18)28-9-24/h2-6,8,18H,1H3,(H6,25,26,28,29,30,31)
• InChIKey: RYWVCKIAUMPGPY-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 161.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.42
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 [5,7-diamino-6-cyano-4-[3-(6-fluoro-3-pyridinyl)-5-methylphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The IUPAC name of [5,7-diamino-6-cyano-4-[3-(6-fluoro-3-pyridinyl)-5-methylphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide (CID 169381429) is [5,7-diamino-6-cyano-4-[3-(6-fluoro-3-pyridinyl)-5-methylphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide.

What is the SMILES notation for [5,7-diamino-6-cyano-4-[3-(6-fluoro-3-pyridinyl)-5-methylphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The canonical SMILES for [5,7-diamino-6-cyano-4-[3-(6-fluoro-3-pyridinyl)-5-methylphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is Cc1cc(-c2ccc(F)nc2)cc(C2N=C(NC#N)Nc3nc(N)c(C#N)c(N)c32)c1.

What is the InChIKey of [5,7-diamino-6-cyano-4-[3-(6-fluoro-3-pyridinyl)-5-methylphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

The InChIKey is RYWVCKIAUMPGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN9/c1-10-4-12(11-2-3-15(22)27-8-11)6-13(5-10)18-16-17(25)14(7-23)19(26)30-20(16)31-21(29-18)28-9-24/h2-6,8,18H,1H3,(H6,25,26,28,29,30,31).

What are the key properties of [5,7-diamino-6-cyano-4-[3-(6-fluoro-3-pyridinyl)-5-methylphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide?

[5,7-diamino-6-cyano-4-[3-(6-fluoro-3-pyridinyl)-5-methylphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide has a molecular weight of 413.42 g/mol, XLogP of 2.57, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5,7-diamino-6-cyano-4-[3-(6-fluoro-3-pyridinyl)-5-methylphenyl]-1,4-dihydropyrido[2,3-d]pyrimidin-2-yl]cyanamide is sourced from PubChem (CID 169381429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).