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

C21H30N8O — CID 46887483

IUPAC3-ethyl-5-piperazin-1-yl-1-(2-propoxyethyl)-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3ccccn3)c21
InChIInChI=1S/C21H30N8O/c1-3-14-30-15-13-29-19-18(16(4-2)27-29)25-21(28-11-9-22-10-12-28)26-20(19)24-17-7-5-6-8-23-17/h5-8,22H,3-4,9-15H2,1-2H3,(H,23,24,25,26)
InChIKeyHWOKDXPPIPDPLB-UHFFFAOYSA-N
MW410.53 g/mol
LogP2.36
Rot. Bonds9

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

3-ethyl-5-piperazin-1-yl-1-(2-propoxyethyl)-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 46887483) has the molecular formula C21H30N8O and a molecular weight of 410.53 g/mol. Its IUPAC name is 3-ethyl-5-piperazin-1-yl-1-(2-propoxyethyl)-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name3-ethyl-5-piperazin-1-yl-1-(2-propoxyethyl)-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID46887483
Molecular FormulaC21H30N8O
Molecular Weight410.53 g/mol
Exact Mass410.25
IUPAC Name3-ethyl-5-piperazin-1-yl-1-(2-propoxyethyl)-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3ccccn3)c21
InChIInChI=1S/C21H30N8O/c1-3-14-30-15-13-29-19-18(16(4-2)27-29)25-21(28-11-9-22-10-12-28)26-20(19)24-17-7-5-6-8-23-17/h5-8,22H,3-4,9-15H2,1-2H3,(H,23,24,25,26)
InChIKeyHWOKDXPPIPDPLB-UHFFFAOYSA-N
XLogP2.36
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 52.36
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-1-(2-propoxyethyl)-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 3-ethyl-5-piperazin-1-yl-1-(2-propoxyethyl)-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine (CID 46887483) is 3-ethyl-5-piperazin-1-yl-1-(2-propoxyethyl)-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 3-ethyl-5-piperazin-1-yl-1-(2-propoxyethyl)-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 3-ethyl-5-piperazin-1-yl-1-(2-propoxyethyl)-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine is CCCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3ccccn3)c21.
What is the InChIKey of 3-ethyl-5-piperazin-1-yl-1-(2-propoxyethyl)-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is HWOKDXPPIPDPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O/c1-3-14-30-15-13-29-19-18(16(4-2)27-29)25-21(28-11-9-22-10-12-28)26-20(19)24-17-7-5-6-8-23-17/h5-8,22H,3-4,9-15H2,1-2H3,(H,23,24,25,26).
What are the key properties of 3-ethyl-5-piperazin-1-yl-1-(2-propoxyethyl)-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine?
3-ethyl-5-piperazin-1-yl-1-(2-propoxyethyl)-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 410.53 g/mol, XLogP of 2.36, 9 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-1-(2-propoxyethyl)-N-pyridin-2-ylpyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 46887483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).