1,3-benzodioxol-4-yl-[(2S)-2-[5-[(3S)-3-hydroxy-4-iminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

C24H26N6O4 — CID 131996262

About 1,3-benzodioxol-4-yl-[(2S)-2-[5-[(3S)-3-hydroxy-4-iminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

1,3-benzodioxol-4-yl-[(2S)-2-[5-[(3S)-3-hydroxy-4-iminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 131996262) has the molecular formula C24H26N6O4 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1,3-benzodioxol-4-yl-[(2S)-2-[5-[(3S)-3-hydroxy-4-iminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: 1,3-benzodioxol-4-yl-[(2S)-2-[5-[(3S)-3-hydroxy-4-iminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
• PubChem CID: 131996262
• Molecular Formula: C24H26N6O4
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.20
• IUPAC Name: 1,3-benzodioxol-4-yl-[(2S)-2-[5-[(3S)-3-hydroxy-4-iminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
• SMILES: [H]/N=C1\CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cccc5c4OCO5)nn3cc2C)C[C@@H]1O
• InChI: InChI=1S/C24H26N6O4/c1-14-10-30-21(26-23(14)28-11-16(25)19(31)12-28)9-17(27-30)18-6-2-3-8-29(18)24(32)15-5-4-7-20-22(15)34-13-33-20/h4-5,7,9-10,18-19,25,31H,2-3,6,8,11-13H2,1H3/b25-16+/t18-,19-/m0/s1
• InChIKey: VFOMVUBUGYLMHY-TZVXIOESSA-N
• XLogP: 2.33
• TPSA: 116.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-4-yl-[(2S)-2-[5-[(3S)-3-hydroxy-4-iminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The IUPAC name of 1,3-benzodioxol-4-yl-[(2S)-2-[5-[(3S)-3-hydroxy-4-iminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 131996262) is 1,3-benzodioxol-4-yl-[(2S)-2-[5-[(3S)-3-hydroxy-4-iminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for 1,3-benzodioxol-4-yl-[(2S)-2-[5-[(3S)-3-hydroxy-4-iminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for 1,3-benzodioxol-4-yl-[(2S)-2-[5-[(3S)-3-hydroxy-4-iminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is [H]/N=C1\CN(c2nc3cc([C@@H]4CCCCN4C(=O)c4cccc5c4OCO5)nn3cc2C)C[C@@H]1O.

What is the InChIKey of 1,3-benzodioxol-4-yl-[(2S)-2-[5-[(3S)-3-hydroxy-4-iminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The InChIKey is VFOMVUBUGYLMHY-TZVXIOESSA-N. The full InChI is InChI=1S/C24H26N6O4/c1-14-10-30-21(26-23(14)28-11-16(25)19(31)12-28)9-17(27-30)18-6-2-3-8-29(18)24(32)15-5-4-7-20-22(15)34-13-33-20/h4-5,7,9-10,18-19,25,31H,2-3,6,8,11-13H2,1H3/b25-16+/t18-,19-/m0/s1.

What are the key properties of 1,3-benzodioxol-4-yl-[(2S)-2-[5-[(3S)-3-hydroxy-4-iminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

1,3-benzodioxol-4-yl-[(2S)-2-[5-[(3S)-3-hydroxy-4-iminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 462.51 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-benzodioxol-4-yl-[(2S)-2-[5-[(3S)-3-hydroxy-4-iminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 131996262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).