2-[5-[(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-1-yl]ethanol

C24H34N6O — CID 124943122

About 2-[5-[(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-1-yl]ethanol

2-[5-[(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-1-yl]ethanol (PubChem CID 124943122) has the molecular formula C24H34N6O and a molecular weight of 422.58 g/mol. Its IUPAC name is 2-[5-[(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[5-[(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-1-yl]ethanol
• PubChem CID: 124943122
• Molecular Formula: C24H34N6O
• Molecular Weight: 422.58 g/mol
• Exact Mass: 422.28
• IUPAC Name: 2-[5-[(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-1-yl]ethanol
• SMILES: OCCn1ncc(-c2ccnc(N3CCCC3)n2)c1[C@@H]1CCCN1C[C@@H]1CC=CCC1
• InChI: InChI=1S/C24H34N6O/c31-16-15-30-23(22-9-6-14-29(22)18-19-7-2-1-3-8-19)20(17-26-30)21-10-11-25-24(27-21)28-12-4-5-13-28/h1-2,10-11,17,19,22,31H,3-9,12-16,18H2/t19-,22+/m1/s1
• InChIKey: BAJDLLXLZXJYKP-KNQAVFIVSA-N
• XLogP: 3.43
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.58
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-1-yl]ethanol?

The IUPAC name of 2-[5-[(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-1-yl]ethanol (CID 124943122) is 2-[5-[(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-1-yl]ethanol.

What is the SMILES notation for 2-[5-[(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-1-yl]ethanol?

The canonical SMILES for 2-[5-[(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-1-yl]ethanol is OCCn1ncc(-c2ccnc(N3CCCC3)n2)c1[C@@H]1CCCN1C[C@@H]1CC=CCC1.

What is the InChIKey of 2-[5-[(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-1-yl]ethanol?

The InChIKey is BAJDLLXLZXJYKP-KNQAVFIVSA-N. The full InChI is InChI=1S/C24H34N6O/c31-16-15-30-23(22-9-6-14-29(22)18-19-7-2-1-3-8-19)20(17-26-30)21-10-11-25-24(27-21)28-12-4-5-13-28/h1-2,10-11,17,19,22,31H,3-9,12-16,18H2/t19-,22+/m1/s1.

What are the key properties of 2-[5-[(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-1-yl]ethanol?

2-[5-[(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-1-yl]ethanol has a molecular weight of 422.58 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(2S)-1-[[(1S)-cyclohex-3-en-1-yl]methyl]pyrrolidin-2-yl]-4-(2-pyrrolidin-1-ylpyrimidin-4-yl)pyrazol-1-yl]ethanol is sourced from PubChem (CID 124943122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).