2-ethenylimino-1-[(2S)-2-[5-(3-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-methylbut-3-en-1-one

C25H30N6O — CID 145014660

About 2-ethenylimino-1-[(2S)-2-[5-(3-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-methylbut-3-en-1-one

2-ethenylimino-1-[(2S)-2-[5-(3-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-methylbut-3-en-1-one (PubChem CID 145014660) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-ethenylimino-1-[(2S)-2-[5-(3-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-methylbut-3-en-1-one.

Molecular Properties

• Compound Name: 2-ethenylimino-1-[(2S)-2-[5-(3-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-methylbut-3-en-1-one
• PubChem CID: 145014660
• Molecular Formula: C25H30N6O
• Molecular Weight: 430.56 g/mol
• Exact Mass: 430.25
• IUPAC Name: 2-ethenylimino-1-[(2S)-2-[5-(3-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-methylbut-3-en-1-one
• SMILES: C#CC1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)/C(=N/C=C)C(=C)C)nn3cc2C)C1
• InChI: InChI=1S/C25H30N6O/c1-6-19-11-13-29(16-19)24-18(5)15-31-22(27-24)14-20(28-31)21-10-8-9-12-30(21)25(32)23(17(3)4)26-7-2/h1,7,14-15,19,21H,2-3,8-13,16H2,4-5H3/b26-23+/t19?,21-/m0/s1
• InChIKey: PIMALYRRKRGRTB-ICQBFLPRSA-N
• XLogP: 3.71
• TPSA: 66.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.56
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethenylimino-1-[(2S)-2-[5-(3-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-methylbut-3-en-1-one?

The IUPAC name of 2-ethenylimino-1-[(2S)-2-[5-(3-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-methylbut-3-en-1-one (CID 145014660) is 2-ethenylimino-1-[(2S)-2-[5-(3-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-methylbut-3-en-1-one.

What is the SMILES notation for 2-ethenylimino-1-[(2S)-2-[5-(3-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-methylbut-3-en-1-one?

The canonical SMILES for 2-ethenylimino-1-[(2S)-2-[5-(3-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-methylbut-3-en-1-one is C#CC1CCN(c2nc3cc([C@@H]4CCCCN4C(=O)/C(=N/C=C)C(=C)C)nn3cc2C)C1.

What is the InChIKey of 2-ethenylimino-1-[(2S)-2-[5-(3-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-methylbut-3-en-1-one?

The InChIKey is PIMALYRRKRGRTB-ICQBFLPRSA-N. The full InChI is InChI=1S/C25H30N6O/c1-6-19-11-13-29(16-19)24-18(5)15-31-22(27-24)14-20(28-31)21-10-8-9-12-30(21)25(32)23(17(3)4)26-7-2/h1,7,14-15,19,21H,2-3,8-13,16H2,4-5H3/b26-23+/t19?,21-/m0/s1.

What are the key properties of 2-ethenylimino-1-[(2S)-2-[5-(3-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-methylbut-3-en-1-one?

2-ethenylimino-1-[(2S)-2-[5-(3-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-methylbut-3-en-1-one has a molecular weight of 430.56 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethenylimino-1-[(2S)-2-[5-(3-ethynylpyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-3-methylbut-3-en-1-one is sourced from PubChem (CID 145014660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).