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;2,2,2-trifluoroacetic acid

C26H33F3N8O5S — CID 57393381

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;2,2,2-trifluoroacetic acid

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;2,2,2-trifluoroacetic acid (PubChem CID 57393381) has the molecular formula C26H33F3N8O5S and a molecular weight of 626.66 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid
• PubChem CID: 57393381
• Molecular Formula: C26H33F3N8O5S
• Molecular Weight: 626.66 g/mol
• Exact Mass: 626.22
• 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;2,2,2-trifluoroacetic acid
• SMILES: Cc1c(CN2CCN(C(=O)C(C)(C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H32N8O3S.C2HF3O2/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;3-2(4,5)1(6)7/h12-13,34H,4-11,14H2,1-3H3,(H2,25,26,27);(H,6,7)
• InChIKey: XNFQALIMRIPYAZ-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 171.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.66
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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;2,2,2-trifluoroacetic acid?

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;2,2,2-trifluoroacetic acid (CID 57393381) 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;2,2,2-trifluoroacetic acid.

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;2,2,2-trifluoroacetic acid?

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;2,2,2-trifluoroacetic acid is Cc1c(CN2CCN(C(=O)C(C)(C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12.O=C(O)C(F)(F)F.

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;2,2,2-trifluoroacetic acid?

The InChIKey is XNFQALIMRIPYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O3S.C2HF3O2/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;3-2(4,5)1(6)7/h12-13,34H,4-11,14H2,1-3H3,(H2,25,26,27);(H,6,7).

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;2,2,2-trifluoroacetic acid?

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;2,2,2-trifluoroacetic acid has a molecular weight of 626.66 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 12 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;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57393381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).