4-methoxybut-2-ynal;4-[4-(methylamino)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide

C28H30N8O3 — CID 145011043

About 4-methoxybut-2-ynal;4-[4-(methylamino)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide

4-methoxybut-2-ynal;4-[4-(methylamino)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide (PubChem CID 145011043) has the molecular formula C28H30N8O3 and a molecular weight of 526.60 g/mol. Its IUPAC name is 4-methoxybut-2-ynal;4-[4-(methylamino)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-methoxybut-2-ynal;4-[4-(methylamino)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 145011043
• Molecular Formula: C28H30N8O3
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.24
• IUPAC Name: 4-methoxybut-2-ynal;4-[4-(methylamino)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide
• SMILES: CNc1ncnc2c1c(-c1ccc(C(=O)Nc3ccccn3)cc1)nn2C1CCN(C)C1.COCC#CC=O
• InChI: InChI=1S/C23H24N8O.C5H6O2/c1-24-21-19-20(29-31(22(19)27-14-26-21)17-10-12-30(2)13-17)15-6-8-16(9-7-15)23(32)28-18-5-3-4-11-25-18;1-7-5-3-2-4-6/h3-9,11,14,17H,10,12-13H2,1-2H3,(H,24,26,27)(H,25,28,32);4H,5H2,1H3
• InChIKey: STJTVVVKRFFTEU-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 127.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxybut-2-ynal;4-[4-(methylamino)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-methoxybut-2-ynal;4-[4-(methylamino)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide (CID 145011043) is 4-methoxybut-2-ynal;4-[4-(methylamino)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-methoxybut-2-ynal;4-[4-(methylamino)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-methoxybut-2-ynal;4-[4-(methylamino)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide is CNc1ncnc2c1c(-c1ccc(C(=O)Nc3ccccn3)cc1)nn2C1CCN(C)C1.COCC#CC=O.

What is the InChIKey of 4-methoxybut-2-ynal;4-[4-(methylamino)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is STJTVVVKRFFTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O.C5H6O2/c1-24-21-19-20(29-31(22(19)27-14-26-21)17-10-12-30(2)13-17)15-6-8-16(9-7-15)23(32)28-18-5-3-4-11-25-18;1-7-5-3-2-4-6/h3-9,11,14,17H,10,12-13H2,1-2H3,(H,24,26,27)(H,25,28,32);4H,5H2,1H3.

What are the key properties of 4-methoxybut-2-ynal;4-[4-(methylamino)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide?

4-methoxybut-2-ynal;4-[4-(methylamino)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 526.60 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxybut-2-ynal;4-[4-(methylamino)-1-(1-methylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 145011043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).