2-[4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanol

C21H28F3N9O2 — CID 11555033

About 2-[4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanol

2-[4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanol (PubChem CID 11555033) has the molecular formula C21H28F3N9O2 and a molecular weight of 495.51 g/mol. Its IUPAC name is 2-[4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanol.

Molecular Properties

• Compound Name: 2-[4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanol
• PubChem CID: 11555033
• Molecular Formula: C21H28F3N9O2
• Molecular Weight: 495.51 g/mol
• Exact Mass: 495.23
• IUPAC Name: 2-[4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanol
• SMILES: CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCN(CCO)CC3)nc12
• InChI: InChI=1S/C21H28F3N9O2/c1-2-15-17-18(33(30-15)10-12-35-13-21(22,23)24)19(27-16-3-4-25-14-26-16)29-20(28-17)32-7-5-31(6-8-32)9-11-34/h3-4,14,34H,2,5-13H2,1H3,(H,25,26,27,28,29)
• InChIKey: REZOYUVWUDBAOR-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 117.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.51
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanol?

The IUPAC name of 2-[4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanol (CID 11555033) is 2-[4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanol.

What is the SMILES notation for 2-[4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanol?

The canonical SMILES for 2-[4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanol is CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCN(CCO)CC3)nc12.

What is the InChIKey of 2-[4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanol?

The InChIKey is REZOYUVWUDBAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N9O2/c1-2-15-17-18(33(30-15)10-12-35-13-21(22,23)24)19(27-16-3-4-25-14-26-16)29-20(28-17)32-7-5-31(6-8-32)9-11-34/h3-4,14,34H,2,5-13H2,1H3,(H,25,26,27,28,29).

What are the key properties of 2-[4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanol?

2-[4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanol has a molecular weight of 495.51 g/mol, XLogP of 1.62, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-ethyl-7-(pyrimidin-4-ylamino)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 11555033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).