(3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid

C22H26N6O2 — CID 139433419

About (3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid

(3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid (PubChem CID 139433419) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is (3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid
• PubChem CID: 139433419
• Molecular Formula: C22H26N6O2
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.21
• IUPAC Name: (3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid
• SMILES: Cc1ncc([C@H](CC(=O)O)n2ccc(CCCc3ccc4c(n3)NCCC4)n2)cn1
• InChI: InChI=1S/C22H26N6O2/c1-15-24-13-17(14-25-15)20(12-21(29)30)28-11-9-19(27-28)6-2-5-18-8-7-16-4-3-10-23-22(16)26-18/h7-9,11,13-14,20H,2-6,10,12H2,1H3,(H,23,26)(H,29,30)/t20-/m0/s1
• InChIKey: ZKJMYZGFBDUOAC-FQEVSTJZSA-N
• XLogP: 2.97
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid?

The IUPAC name of (3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid (CID 139433419) is (3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid.

What is the SMILES notation for (3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid?

The canonical SMILES for (3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid is Cc1ncc([C@H](CC(=O)O)n2ccc(CCCc3ccc4c(n3)NCCC4)n2)cn1.

What is the InChIKey of (3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid?

The InChIKey is ZKJMYZGFBDUOAC-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-15-24-13-17(14-25-15)20(12-21(29)30)28-11-9-19(27-28)6-2-5-18-8-7-16-4-3-10-23-22(16)26-18/h7-9,11,13-14,20H,2-6,10,12H2,1H3,(H,23,26)(H,29,30)/t20-/m0/s1.

What are the key properties of (3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid?

(3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid has a molecular weight of 406.49 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(2-methylpyrimidin-5-yl)-3-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 139433419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).