1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone

C22H30N6O2 — CID 92566750

About 1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone

1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone (PubChem CID 92566750) has the molecular formula C22H30N6O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
• PubChem CID: 92566750
• Molecular Formula: C22H30N6O2
• Molecular Weight: 410.52 g/mol
• Exact Mass: 410.24
• IUPAC Name: 1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
• SMILES: Cn1cc(-c2ccnc(N3CCCC3)n2)c([C@@H]2CCCN2C(=O)C[C@H]2CCCO2)n1
• InChI: InChI=1S/C22H30N6O2/c1-26-15-17(18-8-9-23-22(24-18)27-10-2-3-11-27)21(25-26)19-7-4-12-28(19)20(29)14-16-6-5-13-30-16/h8-9,15-16,19H,2-7,10-14H2,1H3/t16-,19+/m1/s1
• InChIKey: QCNCLXWQIZOZCV-APWZRJJASA-N
• XLogP: 2.71
• TPSA: 76.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.52
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone?

The IUPAC name of 1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone (CID 92566750) is 1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone.

What is the SMILES notation for 1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone?

The canonical SMILES for 1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone is Cn1cc(-c2ccnc(N3CCCC3)n2)c([C@@H]2CCCN2C(=O)C[C@H]2CCCO2)n1.

What is the InChIKey of 1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone?

The InChIKey is QCNCLXWQIZOZCV-APWZRJJASA-N. The full InChI is InChI=1S/C22H30N6O2/c1-26-15-17(18-8-9-23-22(24-18)27-10-2-3-11-27)21(25-26)19-7-4-12-28(19)20(29)14-16-6-5-13-30-16/h8-9,15-16,19H,2-7,10-14H2,1H3/t16-,19+/m1/s1.

What are the key properties of 1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone?

1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone has a molecular weight of 410.52 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone is sourced from PubChem (CID 92566750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).