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

C23H30N8O3S — CID 71811654

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

1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 71811654) has the molecular formula C23H30N8O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
• PubChem CID: 71811654
• Molecular Formula: C23H30N8O3S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.22
• IUPAC Name: 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
• SMILES: CC(C)(O)C(=O)N1CCN(Cc2csc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc23)CC1
• InChI: InChI=1S/C23H30N8O3S/c1-23(2,33)20(32)30-5-3-29(4-6-30)13-16-14-35-19-17(15-11-25-21(24)26-12-15)27-22(28-18(16)19)31-7-9-34-10-8-31/h11-12,14,33H,3-10,13H2,1-2H3,(H2,24,25,26)
• InChIKey: BGXKNSHOJOBTQO-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 71811654) is 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.

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

The canonical SMILES for 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)N1CCN(Cc2csc3c(-c4cnc(N)nc4)nc(N4CCOCC4)nc23)CC1.

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

The InChIKey is BGXKNSHOJOBTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O3S/c1-23(2,33)20(32)30-5-3-29(4-6-30)13-16-14-35-19-17(15-11-25-21(24)26-12-15)27-22(28-18(16)19)31-7-9-34-10-8-31/h11-12,14,33H,3-10,13H2,1-2H3,(H2,24,25,26).

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

1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 498.61 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 71811654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).