7-[2-(3-fluorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

C23H16F7N5O3 — CID 15983349

About 7-[2-(3-fluorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid

7-[2-(3-fluorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 15983349) has the molecular formula C23H16F7N5O3 and a molecular weight of 543.40 g/mol. Its IUPAC name is 7-[2-(3-fluorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-[2-(3-fluorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
• PubChem CID: 15983349
• Molecular Formula: C23H16F7N5O3
• Molecular Weight: 543.40 g/mol
• Exact Mass: 543.11
• IUPAC Name: 7-[2-(3-fluorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
• SMILES: CNc1nc(N)nc2nc(-c3c(Oc4cccc(F)c4)cccc3C(F)(F)F)ccc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H15F4N5O.C2HF3O2/c1-27-18-13-8-9-15(28-19(13)30-20(26)29-18)17-14(21(23,24)25)6-3-7-16(17)31-12-5-2-4-11(22)10-12;3-2(4,5)1(6)7/h2-10H,1H3,(H3,26,27,28,29,30);(H,6,7)
• InChIKey: WIIQLJTZJLZSMO-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 123.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.40
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3-fluorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-[2-(3-fluorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid (CID 15983349) is 7-[2-(3-fluorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-[2-(3-fluorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-[2-(3-fluorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is CNc1nc(N)nc2nc(-c3c(Oc4cccc(F)c4)cccc3C(F)(F)F)ccc12.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[2-(3-fluorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

The InChIKey is WIIQLJTZJLZSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O.C2HF3O2/c1-27-18-13-8-9-15(28-19(13)30-20(26)29-18)17-14(21(23,24)25)6-3-7-16(17)31-12-5-2-4-11(22)10-12;3-2(4,5)1(6)7/h2-10H,1H3,(H3,26,27,28,29,30);(H,6,7).

What are the key properties of 7-[2-(3-fluorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid?

7-[2-(3-fluorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 543.40 g/mol, XLogP of 5.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(3-fluorophenoxy)-6-(trifluoromethyl)phenyl]-4-N-methylpyrido[2,3-d]pyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 15983349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).