2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone

C27H30N8O3 — CID 56839535

About 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone

2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone (PubChem CID 56839535) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone
• PubChem CID: 56839535
• Molecular Formula: C27H30N8O3
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.24
• IUPAC Name: 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone
• SMILES: CO[C@@H]1CCN(C(=O)Cn2cc(-c3nc([C@@](C)(c4ccc(-c5cnc(N)nc5)cc4)C4CC4)no3)cn2)C1
• InChI: InChI=1S/C27H30N8O3/c1-27(21-7-8-21,20-5-3-17(4-6-20)18-11-29-26(28)30-12-18)25-32-24(38-33-25)19-13-31-35(14-19)16-23(36)34-10-9-22(15-34)37-2/h3-6,11-14,21-22H,7-10,15-16H2,1-2H3,(H2,28,29,30)/t22-,27+/m1/s1
• InChIKey: YKQOWUQBJVJEKM-AMGIVPHBSA-N
• XLogP: 2.94
• TPSA: 138.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone (CID 56839535) is 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone is CO[C@@H]1CCN(C(=O)Cn2cc(-c3nc([C@@](C)(c4ccc(-c5cnc(N)nc5)cc4)C4CC4)no3)cn2)C1.

What is the InChIKey of 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone?

The InChIKey is YKQOWUQBJVJEKM-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H30N8O3/c1-27(21-7-8-21,20-5-3-17(4-6-20)18-11-29-26(28)30-12-18)25-32-24(38-33-25)19-13-31-35(14-19)16-23(36)34-10-9-22(15-34)37-2/h3-6,11-14,21-22H,7-10,15-16H2,1-2H3,(H2,28,29,30)/t22-,27+/m1/s1.

What are the key properties of 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone?

2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone has a molecular weight of 514.59 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[(3R)-3-methoxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 56839535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).