6-[3-ethenyl-4-(methylideneamino)phenyl]-5-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine

C25H21FN6 — CID 145293583

About 6-[3-ethenyl-4-(methylideneamino)phenyl]-5-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine

6-[3-ethenyl-4-(methylideneamino)phenyl]-5-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine (PubChem CID 145293583) has the molecular formula C25H21FN6 and a molecular weight of 424.48 g/mol. Its IUPAC name is 6-[3-ethenyl-4-(methylideneamino)phenyl]-5-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[3-ethenyl-4-(methylideneamino)phenyl]-5-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine
• PubChem CID: 145293583
• Molecular Formula: C25H21FN6
• Molecular Weight: 424.48 g/mol
• Exact Mass: 424.18
• IUPAC Name: 6-[3-ethenyl-4-(methylideneamino)phenyl]-5-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine
• SMILES: C=Cc1cc(-c2ncnc(NCc3ccc(-c4ccnc(C)c4)nc3)c2F)ccc1N=C
• InChI: InChI=1S/C25H21FN6/c1-4-18-12-20(6-8-21(18)27-3)24-23(26)25(32-15-31-24)30-14-17-5-7-22(29-13-17)19-9-10-28-16(2)11-19/h4-13,15H,1,3,14H2,2H3,(H,30,31,32)
• InChIKey: MBZRFCWRGGUFSO-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 75.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.48
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-ethenyl-4-(methylideneamino)phenyl]-5-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine?

The IUPAC name of 6-[3-ethenyl-4-(methylideneamino)phenyl]-5-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine (CID 145293583) is 6-[3-ethenyl-4-(methylideneamino)phenyl]-5-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine.

What is the SMILES notation for 6-[3-ethenyl-4-(methylideneamino)phenyl]-5-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine?

The canonical SMILES for 6-[3-ethenyl-4-(methylideneamino)phenyl]-5-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine is C=Cc1cc(-c2ncnc(NCc3ccc(-c4ccnc(C)c4)nc3)c2F)ccc1N=C.

What is the InChIKey of 6-[3-ethenyl-4-(methylideneamino)phenyl]-5-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine?

The InChIKey is MBZRFCWRGGUFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6/c1-4-18-12-20(6-8-21(18)27-3)24-23(26)25(32-15-31-24)30-14-17-5-7-22(29-13-17)19-9-10-28-16(2)11-19/h4-13,15H,1,3,14H2,2H3,(H,30,31,32).

What are the key properties of 6-[3-ethenyl-4-(methylideneamino)phenyl]-5-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine?

6-[3-ethenyl-4-(methylideneamino)phenyl]-5-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine has a molecular weight of 424.48 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-ethenyl-4-(methylideneamino)phenyl]-5-fluoro-N-[[6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 145293583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).