1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]non-5-ene-1,4-dione

C31H37N7O3S — CID 67054603

About 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]non-5-ene-1,4-dione

1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]non-5-ene-1,4-dione (PubChem CID 67054603) has the molecular formula C31H37N7O3S and a molecular weight of 587.75 g/mol. Its IUPAC name is 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]non-5-ene-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]non-5-ene-1,4-dione
• PubChem CID: 67054603
• Molecular Formula: C31H37N7O3S
• Molecular Weight: 587.75 g/mol
• Exact Mass: 587.27
• IUPAC Name: 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]non-5-ene-1,4-dione
• SMILES: CCCC=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C31H37N7O3S/c1-2-3-4-6-22(39)9-10-28(40)37-13-11-36(12-14-37)21-23-19-27-29(42-23)31(38-15-17-41-18-16-38)34-30(33-27)24-7-5-8-26-25(24)20-32-35-26/h4-8,19-20H,2-3,9-18,21H2,1H3,(H,32,35)
• InChIKey: PTYLUHHOBBOVKE-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 107.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.75
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]non-5-ene-1,4-dione?

The IUPAC name of 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]non-5-ene-1,4-dione (CID 67054603) is 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]non-5-ene-1,4-dione.

What is the SMILES notation for 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]non-5-ene-1,4-dione?

The canonical SMILES for 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]non-5-ene-1,4-dione is CCCC=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]non-5-ene-1,4-dione?

The InChIKey is PTYLUHHOBBOVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O3S/c1-2-3-4-6-22(39)9-10-28(40)37-13-11-36(12-14-37)21-23-19-27-29(42-23)31(38-15-17-41-18-16-38)34-30(33-27)24-7-5-8-26-25(24)20-32-35-26/h4-8,19-20H,2-3,9-18,21H2,1H3,(H,32,35).

What are the key properties of 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]non-5-ene-1,4-dione?

1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]non-5-ene-1,4-dione has a molecular weight of 587.75 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]non-5-ene-1,4-dione is sourced from PubChem (CID 67054603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).