(2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;2,2,2-trifluoroacetic acid

C25H31F3N8O5S — CID 57398632

About (2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;2,2,2-trifluoroacetic acid

(2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 57398632) has the molecular formula C25H31F3N8O5S and a molecular weight of 612.64 g/mol. Its IUPAC name is (2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 57398632
• Molecular Formula: C25H31F3N8O5S
• Molecular Weight: 612.64 g/mol
• Exact Mass: 612.21
• IUPAC Name: (2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1c(CN2CCN(C(=O)[C@@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H30N8O3S.C2HF3O2/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30;3-2(4,5)1(6)7/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26);(H,6,7)/t15-;/m1./s1
• InChIKey: FLSBTFJHUWBGJV-XFULWGLBSA-N
• XLogP: 1.53
• TPSA: 171.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.64
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;2,2,2-trifluoroacetic acid (CID 57398632) is (2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;2,2,2-trifluoroacetic acid.

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

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

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

The InChIKey is FLSBTFJHUWBGJV-XFULWGLBSA-N. The full InChI is InChI=1S/C23H30N8O3S.C2HF3O2/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30;3-2(4,5)1(6)7/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26);(H,6,7)/t15-;/m1./s1.

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

(2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 612.64 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 57398632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).