[(1R)-cyclohex-3-en-1-yl]-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone

C23H30N6O — CID 92566736

About [(1R)-cyclohex-3-en-1-yl]-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone

[(1R)-cyclohex-3-en-1-yl]-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone (PubChem CID 92566736) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is [(1R)-cyclohex-3-en-1-yl]-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [(1R)-cyclohex-3-en-1-yl]-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 92566736
• Molecular Formula: C23H30N6O
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.25
• IUPAC Name: [(1R)-cyclohex-3-en-1-yl]-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone
• SMILES: Cn1cc(-c2ccnc(N3CCCC3)n2)c([C@@H]2CCCN2C(=O)[C@H]2CC=CCC2)n1
• InChI: InChI=1S/C23H30N6O/c1-27-16-18(19-11-12-24-23(25-19)28-13-5-6-14-28)21(26-27)20-10-7-15-29(20)22(30)17-8-3-2-4-9-17/h2-3,11-12,16-17,20H,4-10,13-15H2,1H3/t17-,20-/m0/s1
• InChIKey: JWVHYTZPXYHBFE-PXNSSMCTSA-N
• XLogP: 3.50
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1R)-cyclohex-3-en-1-yl]-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone (CID 92566736) is [(1R)-cyclohex-3-en-1-yl]-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone.

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

The canonical SMILES for [(1R)-cyclohex-3-en-1-yl]-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone is Cn1cc(-c2ccnc(N3CCCC3)n2)c([C@@H]2CCCN2C(=O)[C@H]2CC=CCC2)n1.

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

The InChIKey is JWVHYTZPXYHBFE-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H30N6O/c1-27-16-18(19-11-12-24-23(25-19)28-13-5-6-14-28)21(26-27)20-10-7-15-29(20)22(30)17-8-3-2-4-9-17/h2-3,11-12,16-17,20H,4-10,13-15H2,1H3/t17-,20-/m0/s1.

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

[(1R)-cyclohex-3-en-1-yl]-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone has a molecular weight of 406.53 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-cyclohex-3-en-1-yl]-[(2S)-2-[1-methyl-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-3-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92566736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).