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

C24H28N6O2 — CID 131996253

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

[(2S)-2-[5-(3-iminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone (PubChem CID 131996253) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is [(2S)-2-[5-(3-iminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(2S)-2-[5-(3-iminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
• PubChem CID: 131996253
• Molecular Formula: C24H28N6O2
• Molecular Weight: 432.53 g/mol
• Exact Mass: 432.23
• IUPAC Name: [(2S)-2-[5-(3-iminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone
• SMILES: [H]/N=C1\CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4ccccc4OC)nn3cc2C)C1
• InChI: InChI=1S/C24H28N6O2/c1-16-14-30-22(26-23(16)28-12-10-17(25)15-28)13-19(27-30)20-8-5-6-11-29(20)24(31)18-7-3-4-9-21(18)32-2/h3-4,7,9,13-14,20,25H,5-6,8,10-12,15H2,1-2H3/b25-17+/t20-/m0/s1
• InChIKey: KPYALRPPMZHACO-SVVBGHPLSA-N
• XLogP: 3.64
• TPSA: 86.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.53
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[5-(3-iminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone (CID 131996253) is [(2S)-2-[5-(3-iminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone.

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

The canonical SMILES for [(2S)-2-[5-(3-iminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone is [H]/N=C1\CCN(c2nc3cc([C@@H]4CCCCN4C(=O)c4ccccc4OC)nn3cc2C)C1.

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

The InChIKey is KPYALRPPMZHACO-SVVBGHPLSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-16-14-30-22(26-23(16)28-12-10-17(25)15-28)13-19(27-30)20-8-5-6-11-29(20)24(31)18-7-3-4-9-21(18)32-2/h3-4,7,9,13-14,20,25H,5-6,8,10-12,15H2,1-2H3/b25-17+/t20-/m0/s1.

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

[(2S)-2-[5-(3-iminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone has a molecular weight of 432.53 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-(3-iminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 131996253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).