5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid

C23H22ClF3N8O3 — CID 162306221

About 5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid

5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 162306221) has the molecular formula C23H22ClF3N8O3 and a molecular weight of 550.93 g/mol. Its IUPAC name is 5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
• PubChem CID: 162306221
• Molecular Formula: C23H22ClF3N8O3
• Molecular Weight: 550.93 g/mol
• Exact Mass: 550.15
• IUPAC Name: 5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
• SMILES: CCc1[nH]c2nc(Oc3cccnc3)nc(N3CCN(c4cnccn4)CC3)c2c1Cl.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H21ClN8O.C2HF3O2/c1-2-15-18(22)17-19(26-15)27-21(31-14-4-3-5-23-12-14)28-20(17)30-10-8-29(9-11-30)16-13-24-6-7-25-16;3-2(4,5)1(6)7/h3-7,12-13H,2,8-11H2,1H3,(H,26,27,28);(H,6,7)
• InChIKey: FCDOWEYJPASBNN-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 133.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.93
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid (CID 162306221) is 5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid is CCc1[nH]c2nc(Oc3cccnc3)nc(N3CCN(c4cnccn4)CC3)c2c1Cl.O=C(O)C(F)(F)F.

What is the InChIKey of 5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid?

The InChIKey is FCDOWEYJPASBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O.C2HF3O2/c1-2-15-18(22)17-19(26-15)27-21(31-14-4-3-5-23-12-14)28-20(17)30-10-8-29(9-11-30)16-13-24-6-7-25-16;3-2(4,5)1(6)7/h3-7,12-13H,2,8-11H2,1H3,(H,26,27,28);(H,6,7).

What are the key properties of 5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid?

5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 550.93 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-ethyl-4-(4-pyrazin-2-ylpiperazin-1-yl)-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162306221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).