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

C24H32N8O3S — CID 56648759

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

1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 56648759) has the molecular formula C24H32N8O3S and a molecular weight of 512.64 g/mol. Its IUPAC name is 1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
• PubChem CID: 56648759
• Molecular Formula: C24H32N8O3S
• Molecular Weight: 512.64 g/mol
• Exact Mass: 512.23
• IUPAC Name: 1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one
• SMILES: Cc1c(CN2CCN(C(=O)C(C)(C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12
• InChI: InChI=1S/C24H32N8O3S/c1-15-17(14-30-4-6-32(7-5-30)22(33)24(2,3)34)36-19-18(15)28-20(16-12-26-23(25)27-13-16)29-21(19)31-8-10-35-11-9-31/h12-13,34H,4-11,14H2,1-3H3,(H2,25,26,27)
• InChIKey: LKRMPKDNVLEEJI-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.64
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 56648759) is 1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one.

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

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

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

The InChIKey is LKRMPKDNVLEEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O3S/c1-15-17(14-30-4-6-32(7-5-30)22(33)24(2,3)34)36-19-18(15)28-20(16-12-26-23(25)27-13-16)29-21(19)31-8-10-35-11-9-31/h12-13,34H,4-11,14H2,1-3H3,(H2,25,26,27).

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

1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 512.64 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 56648759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).