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

C21H25F4N7O — CID 11590842

IUPAC3-ethyl-N-(4-fluorophenyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCc1nn(CCOCC(F)(F)F)c2c(Nc3ccc(F)cc3)nc(N3CCNCC3)nc12
InChIInChI=1S/C21H25F4N7O/c1-2-16-17-18(32(30-16)11-12-33-13-21(23,24)25)19(27-15-5-3-14(22)4-6-15)29-20(28-17)31-9-7-26-8-10-31/h3-6,26H,2,7-13H2,1H3,(H,27,28,29)
InChIKeyYBBACVAVZQMBOM-UHFFFAOYSA-N
MW467.47 g/mol
LogP3.26
Rot. Bonds8

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

3-ethyl-N-(4-fluorophenyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 11590842) has the molecular formula C21H25F4N7O and a molecular weight of 467.47 g/mol. Its IUPAC name is 3-ethyl-N-(4-fluorophenyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-ethyl-N-(4-fluorophenyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID11590842
Molecular FormulaC21H25F4N7O
Molecular Weight467.47 g/mol
Exact Mass467.21
IUPAC Name3-ethyl-N-(4-fluorophenyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCc1nn(CCOCC(F)(F)F)c2c(Nc3ccc(F)cc3)nc(N3CCNCC3)nc12
InChIInChI=1S/C21H25F4N7O/c1-2-16-17-18(32(30-16)11-12-33-13-21(23,24)25)19(27-15-5-3-14(22)4-6-15)29-20(28-17)31-9-7-26-8-10-31/h3-6,26H,2,7-13H2,1H3,(H,27,28,29)
InChIKeyYBBACVAVZQMBOM-UHFFFAOYSA-N
XLogP3.26
TPSA80.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-N-(4-fluorophenyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-ethyl-N-(4-fluorophenyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 11590842) is 3-ethyl-N-(4-fluorophenyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-ethyl-N-(4-fluorophenyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-ethyl-N-(4-fluorophenyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccc(F)cc3)nc(N3CCNCC3)nc12.
What is the InChIKey of 3-ethyl-N-(4-fluorophenyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is YBBACVAVZQMBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N7O/c1-2-16-17-18(32(30-16)11-12-33-13-21(23,24)25)19(27-15-5-3-14(22)4-6-15)29-20(28-17)31-9-7-26-8-10-31/h3-6,26H,2,7-13H2,1H3,(H,27,28,29).
What are the key properties of 3-ethyl-N-(4-fluorophenyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
3-ethyl-N-(4-fluorophenyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 467.47 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-(4-fluorophenyl)-5-piperazin-1-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 11590842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).