2-[4-amino-3-(3-ethyl-1,4-dihydropyridin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-1-ium-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone

C26H29ClF3N8O2+ — CID 90888569

About 2-[4-amino-3-(3-ethyl-1,4-dihydropyridin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-1-ium-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone

2-[4-amino-3-(3-ethyl-1,4-dihydropyridin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-1-ium-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone (PubChem CID 90888569) has the molecular formula C26H29ClF3N8O2+ and a molecular weight of 578.02 g/mol. Its IUPAC name is 2-[4-amino-3-(3-ethyl-1,4-dihydropyridin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-1-ium-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-amino-3-(3-ethyl-1,4-dihydropyridin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-1-ium-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone
• PubChem CID: 90888569
• Molecular Formula: C26H29ClF3N8O2+
• Molecular Weight: 578.02 g/mol
• Exact Mass: 577.20
• IUPAC Name: 2-[4-amino-3-(3-ethyl-1,4-dihydropyridin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-1-ium-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone
• SMILES: CCC1=C(c2c3c(N)ncnc3[n+](CC(=O)N3CCN(c4ccc(Cl)c(OC(F)(F)F)c4)CC3)n2C)NC=CC1
• InChI: InChI=1S/C26H28ClF3N8O2/c1-3-16-5-4-8-32-22(16)23-21-24(31)33-15-34-25(21)38(35(23)2)14-20(39)37-11-9-36(10-12-37)17-6-7-18(27)19(13-17)40-26(28,29)30/h4,6-8,13,15,31-32H,3,5,9-12,14H2,1-2H3/p+1
• InChIKey: RRARXAKIEIMLDS-UHFFFAOYSA-O
• XLogP: 3.37
• TPSA: 105.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.02
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-(3-ethyl-1,4-dihydropyridin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-1-ium-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-[4-amino-3-(3-ethyl-1,4-dihydropyridin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-1-ium-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone (CID 90888569) is 2-[4-amino-3-(3-ethyl-1,4-dihydropyridin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-1-ium-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[4-amino-3-(3-ethyl-1,4-dihydropyridin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-1-ium-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-[4-amino-3-(3-ethyl-1,4-dihydropyridin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-1-ium-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone is CCC1=C(c2c3c(N)ncnc3[n+](CC(=O)N3CCN(c4ccc(Cl)c(OC(F)(F)F)c4)CC3)n2C)NC=CC1.

What is the InChIKey of 2-[4-amino-3-(3-ethyl-1,4-dihydropyridin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-1-ium-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone?

The InChIKey is RRARXAKIEIMLDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28ClF3N8O2/c1-3-16-5-4-8-32-22(16)23-21-24(31)33-15-34-25(21)38(35(23)2)14-20(39)37-11-9-36(10-12-37)17-6-7-18(27)19(13-17)40-26(28,29)30/h4,6-8,13,15,31-32H,3,5,9-12,14H2,1-2H3/p+1.

What are the key properties of 2-[4-amino-3-(3-ethyl-1,4-dihydropyridin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-1-ium-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone?

2-[4-amino-3-(3-ethyl-1,4-dihydropyridin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-1-ium-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone has a molecular weight of 578.02 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-amino-3-(3-ethyl-1,4-dihydropyridin-2-yl)-2-methylpyrazolo[3,4-d]pyrimidin-1-ium-1-yl]-1-[4-[4-chloro-3-(trifluoromethoxy)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90888569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).