3-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal

C23H30N8O3S — CID 87530195

About 3-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal

3-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal (PubChem CID 87530195) has the molecular formula C23H30N8O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal.

Molecular Properties

• Compound Name: 3-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal
• PubChem CID: 87530195
• Molecular Formula: C23H30N8O3S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.22
• IUPAC Name: 3-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal
• SMILES: Cc1c(CN2CCN(CC(O)C=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
• InChI: InChI=1S/C23H30N8O3S/c1-15-18(13-30-4-2-29(3-5-30)12-17(33)14-32)35-20-19(15)27-21(16-10-25-23(24)26-11-16)28-22(20)31-6-8-34-9-7-31/h10-11,14,17,33H,2-9,12-13H2,1H3,(H2,24,25,26)
• InChIKey: IGTWNJQHXXXMAA-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal?

The IUPAC name of 3-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal (CID 87530195) is 3-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal.

What is the SMILES notation for 3-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal?

The canonical SMILES for 3-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal is Cc1c(CN2CCN(CC(O)C=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12.

What is the InChIKey of 3-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal?

The InChIKey is IGTWNJQHXXXMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O3S/c1-15-18(13-30-4-2-29(3-5-30)12-17(33)14-32)35-20-19(15)27-21(16-10-25-23(24)26-11-16)28-22(20)31-6-8-34-9-7-31/h10-11,14,17,33H,2-9,12-13H2,1H3,(H2,24,25,26).

What are the key properties of 3-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal?

3-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal has a molecular weight of 498.61 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal is sourced from PubChem (CID 87530195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).