(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide

C31H36N8O4S — CID 58441352

About (E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide

(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide (PubChem CID 58441352) has the molecular formula C31H36N8O4S and a molecular weight of 616.75 g/mol. Its IUPAC name is (E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide
• PubChem CID: 58441352
• Molecular Formula: C31H36N8O4S
• Molecular Weight: 616.75 g/mol
• Exact Mass: 616.26
• IUPAC Name: (E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide
• SMILES: C/C=C/C(=O)CCC(=O)NCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C31H36N8O4S/c1-2-4-21(40)7-8-27(41)32-19-28(42)38-11-9-37(10-12-38)20-22-17-26-29(44-22)31(39-13-15-43-16-14-39)35-30(34-26)23-5-3-6-25-24(23)18-33-36-25/h2-6,17-18H,7-16,19-20H2,1H3,(H,32,41)(H,33,36)/b4-2+
• InChIKey: JMDDQVCWNAYWGZ-DUXPYHPUSA-N
• XLogP: 2.76
• TPSA: 136.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.75
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide?

The IUPAC name of (E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide (CID 58441352) is (E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide.

What is the SMILES notation for (E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide?

The canonical SMILES for (E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide is C/C=C/C(=O)CCC(=O)NCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

What is the InChIKey of (E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide?

The InChIKey is JMDDQVCWNAYWGZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C31H36N8O4S/c1-2-4-21(40)7-8-27(41)32-19-28(42)38-11-9-37(10-12-38)20-22-17-26-29(44-22)31(39-13-15-43-16-14-39)35-30(34-26)23-5-3-6-25-24(23)18-33-36-25/h2-6,17-18H,7-16,19-20H2,1H3,(H,32,41)(H,33,36)/b4-2+.

What are the key properties of (E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide?

(E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide has a molecular weight of 616.75 g/mol, XLogP of 2.76, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl]-4-oxohept-5-enamide is sourced from PubChem (CID 58441352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).