1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C20H28N6O3 — CID 135102515

About 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 135102515) has the molecular formula C20H28N6O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• PubChem CID: 135102515
• Molecular Formula: C20H28N6O3
• Molecular Weight: 400.48 g/mol
• Exact Mass: 400.22
• IUPAC Name: 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
• SMILES: CO[C@H]1CN(C(=O)CN2CCN(c3ncccn3)CC2)C[C@H]1Cc1cc(C)no1
• InChI: InChI=1S/C20H28N6O3/c1-15-10-17(29-23-15)11-16-12-26(13-18(16)28-2)19(27)14-24-6-8-25(9-7-24)20-21-4-3-5-22-20/h3-5,10,16,18H,6-9,11-14H2,1-2H3/t16-,18+/m1/s1
• InChIKey: FABIRHFMEMISSO-AEFFLSMTSA-N
• XLogP: 0.61
• TPSA: 87.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.48
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The IUPAC name of 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 135102515) is 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

What is the SMILES notation for 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The canonical SMILES for 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CO[C@H]1CN(C(=O)CN2CCN(c3ncccn3)CC2)C[C@H]1Cc1cc(C)no1.

What is the InChIKey of 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

The InChIKey is FABIRHFMEMISSO-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H28N6O3/c1-15-10-17(29-23-15)11-16-12-26(13-18(16)28-2)19(27)14-24-6-8-25(9-7-24)20-21-4-3-5-22-20/h3-5,10,16,18H,6-9,11-14H2,1-2H3/t16-,18+/m1/s1.

What are the key properties of 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?

1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 400.48 g/mol, XLogP of 0.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 135102515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).