2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(3-chlorophenyl)ethanone

C28H27ClN6O — CID 149038001

About 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(3-chlorophenyl)ethanone

2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(3-chlorophenyl)ethanone (PubChem CID 149038001) has the molecular formula C28H27ClN6O and a molecular weight of 499.02 g/mol. Its IUPAC name is 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(3-chlorophenyl)ethanone.

Molecular Properties

• Compound Name: 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(3-chlorophenyl)ethanone
• PubChem CID: 149038001
• Molecular Formula: C28H27ClN6O
• Molecular Weight: 499.02 g/mol
• Exact Mass: 498.19
• IUPAC Name: 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(3-chlorophenyl)ethanone
• SMILES: Cc1ccc(CC(=O)c2cccc(Cl)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12
• InChI: InChI=1S/C28H27ClN6O/c1-18-6-7-19(15-25(36)21-4-3-5-22(29)16-21)14-20(18)8-9-24-26-27(30)31-17-32-28(26)35(33-24)23-10-12-34(2)13-11-23/h3-7,14,16-17,23H,10-13,15H2,1-2H3,(H2,30,31,32)
• InChIKey: QGZSQEILIXEHHK-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.02
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(3-chlorophenyl)ethanone?

The IUPAC name of 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(3-chlorophenyl)ethanone (CID 149038001) is 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(3-chlorophenyl)ethanone.

What is the SMILES notation for 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(3-chlorophenyl)ethanone?

The canonical SMILES for 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(3-chlorophenyl)ethanone is Cc1ccc(CC(=O)c2cccc(Cl)c2)cc1C#Cc1nn(C2CCN(C)CC2)c2ncnc(N)c12.

What is the InChIKey of 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(3-chlorophenyl)ethanone?

The InChIKey is QGZSQEILIXEHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O/c1-18-6-7-19(15-25(36)21-4-3-5-22(29)16-21)14-20(18)8-9-24-26-27(30)31-17-32-28(26)35(33-24)23-10-12-34(2)13-11-23/h3-7,14,16-17,23H,10-13,15H2,1-2H3,(H2,30,31,32).

What are the key properties of 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(3-chlorophenyl)ethanone?

2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(3-chlorophenyl)ethanone has a molecular weight of 499.02 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-1-(3-chlorophenyl)ethanone is sourced from PubChem (CID 149038001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).