(2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

C25H24N8O3 — CID 56944421

About (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidine-2-carboxylic acid

(2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 56944421) has the molecular formula C25H24N8O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 56944421
• Molecular Formula: C25H24N8O3
• Molecular Weight: 484.52 g/mol
• Exact Mass: 484.20
• IUPAC Name: (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
• SMILES: Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCC[C@H]6C(=O)O)nc5)n4)CCC3)cn2)cn1
• InChI: InChI=1S/C25H24N8O3/c26-24-29-12-16(13-30-24)18-6-5-17(14-27-18)25(8-2-9-25)23-31-21(36-32-23)15-4-7-20(28-11-15)33-10-1-3-19(33)22(34)35/h4-7,11-14,19H,1-3,8-10H2,(H,34,35)(H2,26,29,30)/t19-/m0/s1
• InChIKey: ZZGWJBPKSIPENS-IBGZPJMESA-N
• XLogP: 3.09
• TPSA: 157.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.52
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 56944421) is (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCC[C@H]6C(=O)O)nc5)n4)CCC3)cn2)cn1.

What is the InChIKey of (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZZGWJBPKSIPENS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H24N8O3/c26-24-29-12-16(13-30-24)18-6-5-17(14-27-18)25(8-2-9-25)23-31-21(36-32-23)15-4-7-20(28-11-15)33-10-1-3-19(33)22(34)35/h4-7,11-14,19H,1-3,8-10H2,(H,34,35)(H2,26,29,30)/t19-/m0/s1.

What are the key properties of (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 484.52 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 56944421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).