3-ethyl-5-piperazin-1-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

C20H25F3N8O — CID 11554196

IUPAC3-ethyl-5-piperazin-1-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCc1nn(CCOCC(F)(F)F)c2c(Nc3ccccn3)nc(N3CCNCC3)nc12
InChIInChI=1S/C20H25F3N8O/c1-2-14-16-17(31(29-14)11-12-32-13-20(21,22)23)18(26-15-5-3-4-6-25-15)28-19(27-16)30-9-7-24-8-10-30/h3-6,24H,2,7-13H2,1H3,(H,25,26,27,28)
InChIKeyIQSQJDZWCPHASP-UHFFFAOYSA-N
MW450.47 g/mol
LogP2.52
Rot. Bonds8

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

3-ethyl-5-piperazin-1-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 11554196) has the molecular formula C20H25F3N8O and a molecular weight of 450.47 g/mol. Its IUPAC name is 3-ethyl-5-piperazin-1-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-ethyl-5-piperazin-1-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID11554196
Molecular FormulaC20H25F3N8O
Molecular Weight450.47 g/mol
Exact Mass450.21
IUPAC Name3-ethyl-5-piperazin-1-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCc1nn(CCOCC(F)(F)F)c2c(Nc3ccccn3)nc(N3CCNCC3)nc12
InChIInChI=1S/C20H25F3N8O/c1-2-14-16-17(31(29-14)11-12-32-13-20(21,22)23)18(26-15-5-3-4-6-25-15)28-19(27-16)30-9-7-24-8-10-30/h3-6,24H,2,7-13H2,1H3,(H,25,26,27,28)
InChIKeyIQSQJDZWCPHASP-UHFFFAOYSA-N
XLogP2.52
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-piperazin-1-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-ethyl-5-piperazin-1-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 11554196) is 3-ethyl-5-piperazin-1-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-ethyl-5-piperazin-1-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-ethyl-5-piperazin-1-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccccn3)nc(N3CCNCC3)nc12.
What is the InChIKey of 3-ethyl-5-piperazin-1-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is IQSQJDZWCPHASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N8O/c1-2-14-16-17(31(29-14)11-12-32-13-20(21,22)23)18(26-15-5-3-4-6-25-15)28-19(27-16)30-9-7-24-8-10-30/h3-6,24H,2,7-13H2,1H3,(H,25,26,27,28).
What are the key properties of 3-ethyl-5-piperazin-1-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
3-ethyl-5-piperazin-1-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 450.47 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-piperazin-1-yl-N-pyridin-2-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 11554196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).