4-[2-[2-fluoro-4-(2-phenylethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid

C26H28FN3O2 — CID 126618774

About 4-[2-[2-fluoro-4-(2-phenylethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid

4-[2-[2-fluoro-4-(2-phenylethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid (PubChem CID 126618774) has the molecular formula C26H28FN3O2 and a molecular weight of 433.53 g/mol. Its IUPAC name is 4-[2-[2-fluoro-4-(2-phenylethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-fluoro-4-(2-phenylethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
• PubChem CID: 126618774
• Molecular Formula: C26H28FN3O2
• Molecular Weight: 433.53 g/mol
• Exact Mass: 433.22
• IUPAC Name: 4-[2-[2-fluoro-4-(2-phenylethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid
• SMILES: CC(CC(=O)O)CN1CCc2nc(-c3ccc(CCc4ccccc4)cc3F)ncc2C1
• InChI: InChI=1S/C26H28FN3O2/c1-18(13-25(31)32)16-30-12-11-24-21(17-30)15-28-26(29-24)22-10-9-20(14-23(22)27)8-7-19-5-3-2-4-6-19/h2-6,9-10,14-15,18H,7-8,11-13,16-17H2,1H3,(H,31,32)
• InChIKey: GJXOMECBIZCWRT-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 66.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.53
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-fluoro-4-(2-phenylethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?

The IUPAC name of 4-[2-[2-fluoro-4-(2-phenylethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid (CID 126618774) is 4-[2-[2-fluoro-4-(2-phenylethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid.

What is the SMILES notation for 4-[2-[2-fluoro-4-(2-phenylethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?

The canonical SMILES for 4-[2-[2-fluoro-4-(2-phenylethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid is CC(CC(=O)O)CN1CCc2nc(-c3ccc(CCc4ccccc4)cc3F)ncc2C1.

What is the InChIKey of 4-[2-[2-fluoro-4-(2-phenylethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?

The InChIKey is GJXOMECBIZCWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2/c1-18(13-25(31)32)16-30-12-11-24-21(17-30)15-28-26(29-24)22-10-9-20(14-23(22)27)8-7-19-5-3-2-4-6-19/h2-6,9-10,14-15,18H,7-8,11-13,16-17H2,1H3,(H,31,32).

What are the key properties of 4-[2-[2-fluoro-4-(2-phenylethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid?

4-[2-[2-fluoro-4-(2-phenylethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid has a molecular weight of 433.53 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-fluoro-4-(2-phenylethyl)phenyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-methylbutanoic acid is sourced from PubChem (CID 126618774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).