8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-phenylethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid

C33H29F6N5O3 — CID 44536711

About 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-phenylethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid

8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-phenylethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid (PubChem CID 44536711) has the molecular formula C33H29F6N5O3 and a molecular weight of 657.62 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-phenylethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-phenylethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid
• PubChem CID: 44536711
• Molecular Formula: C33H29F6N5O3
• Molecular Weight: 657.62 g/mol
• Exact Mass: 657.22
• IUPAC Name: 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-phenylethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(F)ccc1-c1nc(NCCCNCCc2ccccc2)nc2c1ccc(=O)n2-c1c(F)cccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H28F3N5O.C2HF3O2/c1-20-19-22(32)11-12-23(20)28-24-13-14-27(40)39(29-25(33)9-5-10-26(29)34)30(24)38-31(37-28)36-17-6-16-35-18-15-21-7-3-2-4-8-21;3-2(4,5)1(6)7/h2-5,7-14,19,35H,6,15-18H2,1H3,(H,36,37,38);(H,6,7)
• InChIKey: XGORGKMVYOJHSD-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 109.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.62
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-phenylethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-phenylethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid (CID 44536711) is 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-phenylethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-phenylethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-phenylethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid is Cc1cc(F)ccc1-c1nc(NCCCNCCc2ccccc2)nc2c1ccc(=O)n2-c1c(F)cccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-phenylethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid?

The InChIKey is XGORGKMVYOJHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O.C2HF3O2/c1-20-19-22(32)11-12-23(20)28-24-13-14-27(40)39(29-25(33)9-5-10-26(29)34)30(24)38-31(37-28)36-17-6-16-35-18-15-21-7-3-2-4-8-21;3-2(4,5)1(6)7/h2-5,7-14,19,35H,6,15-18H2,1H3,(H,36,37,38);(H,6,7).

What are the key properties of 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-phenylethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid?

8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-phenylethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid has a molecular weight of 657.62 g/mol, XLogP of 6.44, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,6-difluorophenyl)-4-(4-fluoro-2-methylphenyl)-2-[3-(2-phenylethylamino)propylamino]pyrido[2,3-d]pyrimidin-7-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).