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

C23H30N8O3S — CID 87670523

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

(2S)-3-[4-[[2-(2-amino-4-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal (PubChem CID 87670523) has the molecular formula C23H30N8O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is (2S)-3-[4-[[2-(2-amino-4-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal.

Molecular Properties

• Compound Name: (2S)-3-[4-[[2-(2-amino-4-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal
• PubChem CID: 87670523
• Molecular Formula: C23H30N8O3S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.22
• IUPAC Name: (2S)-3-[4-[[2-(2-amino-4-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal
• SMILES: Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(CN3CCN(C[C@H](O)C=O)CC3)cc2n1
• InChI: InChI=1S/C23H30N8O3S/c1-15-18(11-25-23(24)26-15)21-27-19-10-17(13-30-4-2-29(3-5-30)12-16(33)14-32)35-20(19)22(28-21)31-6-8-34-9-7-31/h10-11,14,16,33H,2-9,12-13H2,1H3,(H2,24,25,26)/t16-/m0/s1
• InChIKey: VMVUVZXVXMNWPL-INIZCTEOSA-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 (2S)-3-[4-[[2-(2-amino-4-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal?

The IUPAC name of (2S)-3-[4-[[2-(2-amino-4-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal (CID 87670523) is (2S)-3-[4-[[2-(2-amino-4-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal.

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

The canonical SMILES for (2S)-3-[4-[[2-(2-amino-4-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal is Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2sc(CN3CCN(C[C@H](O)C=O)CC3)cc2n1.

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

The InChIKey is VMVUVZXVXMNWPL-INIZCTEOSA-N. The full InChI is InChI=1S/C23H30N8O3S/c1-15-18(11-25-23(24)26-15)21-27-19-10-17(13-30-4-2-29(3-5-30)12-16(33)14-32)35-20(19)22(28-21)31-6-8-34-9-7-31/h10-11,14,16,33H,2-9,12-13H2,1H3,(H2,24,25,26)/t16-/m0/s1.

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

(2S)-3-[4-[[2-(2-amino-4-methylpyrimidin-5-yl)-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 (2S)-3-[4-[[2-(2-amino-4-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal is sourced from PubChem (CID 87670523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).