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

C19H24F3N9O — CID 46830325

IUPAC3-ethyl-5-piperazin-1-yl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCNCC3)nc12
InChIInChI=1S/C19H24F3N9O/c1-2-13-15-16(31(29-13)9-10-32-11-19(20,21)22)17(26-14-3-4-24-12-25-14)28-18(27-15)30-7-5-23-6-8-30/h3-4,12,23H,2,5-11H2,1H3,(H,24,25,26,27,28)
InChIKeySRUFLVFKYQIENG-UHFFFAOYSA-N
MW451.46 g/mol
LogP1.91
Rot. Bonds8

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

3-ethyl-5-piperazin-1-yl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 46830325) has the molecular formula C19H24F3N9O and a molecular weight of 451.46 g/mol. Its IUPAC name is 3-ethyl-5-piperazin-1-yl-N-pyrimidin-4-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-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID46830325
Molecular FormulaC19H24F3N9O
Molecular Weight451.46 g/mol
Exact Mass451.21
IUPAC Name3-ethyl-5-piperazin-1-yl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCNCC3)nc12
InChIInChI=1S/C19H24F3N9O/c1-2-13-15-16(31(29-13)9-10-32-11-19(20,21)22)17(26-14-3-4-24-12-25-14)28-18(27-15)30-7-5-23-6-8-30/h3-4,12,23H,2,5-11H2,1H3,(H,24,25,26,27,28)
InChIKeySRUFLVFKYQIENG-UHFFFAOYSA-N
XLogP1.91
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-pyrimidin-4-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-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 46830325) is 3-ethyl-5-piperazin-1-yl-N-pyrimidin-4-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-pyrimidin-4-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-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccncn3)nc(N3CCNCC3)nc12.
What is the InChIKey of 3-ethyl-5-piperazin-1-yl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is SRUFLVFKYQIENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N9O/c1-2-13-15-16(31(29-13)9-10-32-11-19(20,21)22)17(26-14-3-4-24-12-25-14)28-18(27-15)30-7-5-23-6-8-30/h3-4,12,23H,2,5-11H2,1H3,(H,24,25,26,27,28).
What are the key properties of 3-ethyl-5-piperazin-1-yl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
3-ethyl-5-piperazin-1-yl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 451.46 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-piperazin-1-yl-N-pyrimidin-4-yl-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 46830325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).