3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

C32H35F3N8O2 — CID 118737055

About 3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide

3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (PubChem CID 118737055) has the molecular formula C32H35F3N8O2 and a molecular weight of 620.68 g/mol. Its IUPAC name is 3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: 3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• PubChem CID: 118737055
• Molecular Formula: C32H35F3N8O2
• Molecular Weight: 620.68 g/mol
• Exact Mass: 620.28
• IUPAC Name: 3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C(C)C)c2ncnc(N)c12
• InChI: InChI=1S/C32H35F3N8O2/c1-20(2)43-30-28(29(36)37-19-38-30)27(40-43)9-7-22-16-23(5-4-21(22)3)31(45)39-25-8-6-24(26(17-25)32(33,34)35)18-42-12-10-41(11-13-42)14-15-44/h4-6,8,16-17,19-20,44H,10-15,18H2,1-3H3,(H,39,45)(H2,36,37,38)
• InChIKey: XQHHFQYORJNANG-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 125.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.68
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The IUPAC name of 3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide (CID 118737055) is 3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide.

What is the SMILES notation for 3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The canonical SMILES for 3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1nn(C(C)C)c2ncnc(N)c12.

What is the InChIKey of 3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

The InChIKey is XQHHFQYORJNANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8O2/c1-20(2)43-30-28(29(36)37-19-38-30)27(40-43)9-7-22-16-23(5-4-21(22)3)31(45)39-25-8-6-24(26(17-25)32(33,34)35)18-42-12-10-41(11-13-42)14-15-44/h4-6,8,16-17,19-20,44H,10-15,18H2,1-3H3,(H,39,45)(H2,36,37,38).

What are the key properties of 3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide?

3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide has a molecular weight of 620.68 g/mol, XLogP of 4.08, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-N-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 118737055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).