2-[4-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine;2,2,2-trifluoroacetic acid

C23H25ClF3N9O2S — CID 159868555

About 2-[4-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine;2,2,2-trifluoroacetic acid

2-[4-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine;2,2,2-trifluoroacetic acid (PubChem CID 159868555) has the molecular formula C23H25ClF3N9O2S and a molecular weight of 584.03 g/mol. Its IUPAC name is 2-[4-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[4-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 159868555
• Molecular Formula: C23H25ClF3N9O2S
• Molecular Weight: 584.03 g/mol
• Exact Mass: 583.15
• IUPAC Name: 2-[4-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine;2,2,2-trifluoroacetic acid
• SMILES: CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCN(CCN)CC3)c2c1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H24ClN9S.C2HF3O2/c1-2-14-17(22)16-19(27-14)28-21(29-20(16)31-9-7-30(6-3-23)8-10-31)32-13-11-15-18(26-12-13)25-5-4-24-15;3-2(4,5)1(6)7/h4-5,11-12H,2-3,6-10,23H2,1H3,(H,27,28,29);(H,6,7)
• InChIKey: HPVHDELALKVMQQ-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 150.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.03
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[4-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine;2,2,2-trifluoroacetic acid (CID 159868555) is 2-[4-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[4-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[4-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine;2,2,2-trifluoroacetic acid is CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCN(CCN)CC3)c2c1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[4-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine;2,2,2-trifluoroacetic acid?

The InChIKey is HPVHDELALKVMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN9S.C2HF3O2/c1-2-14-17(22)16-19(27-14)28-21(29-20(16)31-9-7-30(6-3-23)8-10-31)32-13-11-15-18(26-12-13)25-5-4-24-15;3-2(4,5)1(6)7/h4-5,11-12H,2-3,6-10,23H2,1H3,(H,27,28,29);(H,6,7).

What are the key properties of 2-[4-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine;2,2,2-trifluoroacetic acid?

2-[4-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 584.03 g/mol, XLogP of 3.38, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(5-chloro-6-ethyl-2-pyrido[2,3-b]pyrazin-7-ylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]ethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 159868555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).