(E)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione

C26H32N8O3S — CID 58441452

About (E)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione

(E)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione (PubChem CID 58441452) has the molecular formula C26H32N8O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is (E)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione.

Molecular Properties

• Compound Name: (E)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione
• PubChem CID: 58441452
• Molecular Formula: C26H32N8O3S
• Molecular Weight: 536.66 g/mol
• Exact Mass: 536.23
• IUPAC Name: (E)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione
• SMILES: C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1
• InChI: InChI=1S/C26H32N8O3S/c1-2-3-19(35)4-5-22(36)33-8-6-32(7-9-33)17-20-14-21-23(38-20)25(34-10-12-37-13-11-34)31-24(30-21)18-15-28-26(27)29-16-18/h2-3,14-16H,4-13,17H2,1H3,(H2,27,28,29)/b3-2+
• InChIKey: MZIHSEAUSHXXHE-NSCUHMNNSA-N
• XLogP: 2.14
• TPSA: 130.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.66
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione (CID 58441452) is (E)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione.

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

The canonical SMILES for (E)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione is C/C=C/C(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1.

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

The InChIKey is MZIHSEAUSHXXHE-NSCUHMNNSA-N. The full InChI is InChI=1S/C26H32N8O3S/c1-2-3-19(35)4-5-22(36)33-8-6-32(7-9-33)17-20-14-21-23(38-20)25(34-10-12-37-13-11-34)31-24(30-21)18-15-28-26(27)29-16-18/h2-3,14-16H,4-13,17H2,1H3,(H2,27,28,29)/b3-2+.

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

(E)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione has a molecular weight of 536.66 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]hept-5-ene-1,4-dione is sourced from PubChem (CID 58441452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).