2-(2-cyclopropylethyl)-6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one

C26H31N7O2S — CID 59555967

About 2-(2-cyclopropylethyl)-6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one

2-(2-cyclopropylethyl)-6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 59555967) has the molecular formula C26H31N7O2S and a molecular weight of 505.65 g/mol. Its IUPAC name is 2-(2-cyclopropylethyl)-6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

• Compound Name: 2-(2-cyclopropylethyl)-6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one
• PubChem CID: 59555967
• Molecular Formula: C26H31N7O2S
• Molecular Weight: 505.65 g/mol
• Exact Mass: 505.23
• IUPAC Name: 2-(2-cyclopropylethyl)-6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one
• SMILES: CN1CCN(c2ccc(Nc3ncc4c(=O)n(CCC5CC5)n(-c5ccsc5)c4n3)cc2CO)CC1
• InChI: InChI=1S/C26H31N7O2S/c1-30-9-11-31(12-10-30)23-5-4-20(14-19(23)16-34)28-26-27-15-22-24(29-26)33(21-7-13-36-17-21)32(25(22)35)8-6-18-2-3-18/h4-5,7,13-15,17-18,34H,2-3,6,8-12,16H2,1H3,(H,27,28,29)
• InChIKey: GTBDILJOLWEEGI-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 91.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.65
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylethyl)-6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one?

The IUPAC name of 2-(2-cyclopropylethyl)-6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one (CID 59555967) is 2-(2-cyclopropylethyl)-6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one.

What is the SMILES notation for 2-(2-cyclopropylethyl)-6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one?

The canonical SMILES for 2-(2-cyclopropylethyl)-6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one is CN1CCN(c2ccc(Nc3ncc4c(=O)n(CCC5CC5)n(-c5ccsc5)c4n3)cc2CO)CC1.

What is the InChIKey of 2-(2-cyclopropylethyl)-6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one?

The InChIKey is GTBDILJOLWEEGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2S/c1-30-9-11-31(12-10-30)23-5-4-20(14-19(23)16-34)28-26-27-15-22-24(29-26)33(21-7-13-36-17-21)32(25(22)35)8-6-18-2-3-18/h4-5,7,13-15,17-18,34H,2-3,6,8-12,16H2,1H3,(H,27,28,29).

What are the key properties of 2-(2-cyclopropylethyl)-6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one?

2-(2-cyclopropylethyl)-6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 505.65 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-cyclopropylethyl)-6-[3-(hydroxymethyl)-4-(4-methylpiperazin-1-yl)anilino]-1-thiophen-3-ylpyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 59555967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).