1-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-3-(3-methylphenyl)propan-2-one

C27H27N5O — CID 161119312

About 1-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-3-(3-methylphenyl)propan-2-one

1-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-3-(3-methylphenyl)propan-2-one (PubChem CID 161119312) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is 1-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-3-(3-methylphenyl)propan-2-one.

Molecular Properties

• Compound Name: 1-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-3-(3-methylphenyl)propan-2-one
• PubChem CID: 161119312
• Molecular Formula: C27H27N5O
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.22
• IUPAC Name: 1-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-3-(3-methylphenyl)propan-2-one
• SMILES: Cc1cccc(CC(=O)Cc2ccc(C)c(C#Cc3nn(C(C)C)c4ncnc(N)c34)c2)c1
• InChI: InChI=1S/C27H27N5O/c1-17(2)32-27-25(26(28)29-16-30-27)24(31-32)11-10-22-13-21(9-8-19(22)4)15-23(33)14-20-7-5-6-18(3)12-20/h5-9,12-13,16-17H,14-15H2,1-4H3,(H2,28,29,30)
• InChIKey: BZVVEURFARRIRR-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-3-(3-methylphenyl)propan-2-one?

The IUPAC name of 1-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-3-(3-methylphenyl)propan-2-one (CID 161119312) is 1-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-3-(3-methylphenyl)propan-2-one.

What is the SMILES notation for 1-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-3-(3-methylphenyl)propan-2-one?

The canonical SMILES for 1-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-3-(3-methylphenyl)propan-2-one is Cc1cccc(CC(=O)Cc2ccc(C)c(C#Cc3nn(C(C)C)c4ncnc(N)c34)c2)c1.

What is the InChIKey of 1-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-3-(3-methylphenyl)propan-2-one?

The InChIKey is BZVVEURFARRIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c1-17(2)32-27-25(26(28)29-16-30-27)24(31-32)11-10-22-13-21(9-8-19(22)4)15-23(33)14-20-7-5-6-18(3)12-20/h5-9,12-13,16-17H,14-15H2,1-4H3,(H2,28,29,30).

What are the key properties of 1-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-3-(3-methylphenyl)propan-2-one?

1-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-3-(3-methylphenyl)propan-2-one has a molecular weight of 437.55 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methylphenyl]-3-(3-methylphenyl)propan-2-one is sourced from PubChem (CID 161119312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).