[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl] but-2-enoate

C28H31N7O4S — CID 67054491

About [2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl] but-2-enoate

[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl] but-2-enoate (PubChem CID 67054491) has the molecular formula C28H31N7O4S and a molecular weight of 561.67 g/mol. Its IUPAC name is [2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl] but-2-enoate.

Molecular Properties

• Compound Name: [2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl] but-2-enoate
• PubChem CID: 67054491
• Molecular Formula: C28H31N7O4S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.22
• IUPAC Name: [2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl] but-2-enoate
• SMILES: CC=CC(=O)OCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C28H31N7O4S/c1-2-4-25(37)39-18-24(36)34-9-7-33(8-10-34)17-19-15-23-26(40-19)28(35-11-13-38-14-12-35)31-27(30-23)20-5-3-6-22-21(20)16-29-32-22/h2-6,15-16H,7-14,17-18H2,1H3,(H,29,32)
• InChIKey: FPCBKNMDLNAQRU-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 116.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
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 [2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl] but-2-enoate?

The IUPAC name of [2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl] but-2-enoate (CID 67054491) is [2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl] but-2-enoate.

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

The canonical SMILES for [2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl] but-2-enoate is CC=CC(=O)OCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.

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

The InChIKey is FPCBKNMDLNAQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4S/c1-2-4-25(37)39-18-24(36)34-9-7-33(8-10-34)17-19-15-23-26(40-19)28(35-11-13-38-14-12-35)31-27(30-23)20-5-3-6-22-21(20)16-29-32-22/h2-6,15-16H,7-14,17-18H2,1H3,(H,29,32).

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

[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl] but-2-enoate has a molecular weight of 561.67 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl] but-2-enoate is sourced from PubChem (CID 67054491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).