2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione

C32H32N8O5S2 — CID 58491763

About 2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione

2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione (PubChem CID 58491763) has the molecular formula C32H32N8O5S2 and a molecular weight of 672.79 g/mol. Its IUPAC name is 2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione
• PubChem CID: 58491763
• Molecular Formula: C32H32N8O5S2
• Molecular Weight: 672.79 g/mol
• Exact Mass: 672.19
• IUPAC Name: 2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C32H32N8O5S2/c41-31-23-4-1-2-5-24(23)32(42)40(31)14-17-47(43,44)39-10-8-37(9-11-39)20-21-18-27-28(46-21)30(38-12-15-45-16-13-38)35-29(34-27)22-6-3-7-26-25(22)19-33-36-26/h1-7,18-19H,8-17,20H2,(H,33,36)
• InChIKey: QQKLZCICQSPQGM-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 144.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.79
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione (CID 58491763) is 2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of 2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione?

The InChIKey is QQKLZCICQSPQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O5S2/c41-31-23-4-1-2-5-24(23)32(42)40(31)14-17-47(43,44)39-10-8-37(9-11-39)20-21-18-27-28(46-21)30(38-12-15-45-16-13-38)35-29(34-27)22-6-3-7-26-25(22)19-33-36-26/h1-7,18-19H,8-17,20H2,(H,33,36).

What are the key properties of 2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione?

2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione has a molecular weight of 672.79 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]sulfonylethyl]isoindole-1,3-dione is sourced from PubChem (CID 58491763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).