1-(2-ethoxyethyl)-3-ethyl-N-(3-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine

C21H30N8O — CID 46888559

IUPAC1-(2-ethoxyethyl)-3-ethyl-N-(3-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3ncccc3C)c21
InChIInChI=1S/C21H30N8O/c1-4-16-17-18(29(27-16)13-14-30-5-2)20(25-19-15(3)7-6-8-23-19)26-21(24-17)28-11-9-22-10-12-28/h6-8,22H,4-5,9-14H2,1-3H3,(H,23,24,25,26)
InChIKeyFTFLQFFFCFEWQC-UHFFFAOYSA-N
MW410.53 g/mol
LogP2.28
Rot. Bonds8

About 1-(2-ethoxyethyl)-3-ethyl-N-(3-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine

1-(2-ethoxyethyl)-3-ethyl-N-(3-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 46888559) has the molecular formula C21H30N8O and a molecular weight of 410.53 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-ethyl-N-(3-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-ethyl-N-(3-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID46888559
Molecular FormulaC21H30N8O
Molecular Weight410.53 g/mol
Exact Mass410.25
IUPAC Name1-(2-ethoxyethyl)-3-ethyl-N-(3-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3ncccc3C)c21
InChIInChI=1S/C21H30N8O/c1-4-16-17-18(29(27-16)13-14-30-5-2)20(25-19-15(3)7-6-8-23-19)26-21(24-17)28-11-9-22-10-12-28/h6-8,22H,4-5,9-14H2,1-3H3,(H,23,24,25,26)
InChIKeyFTFLQFFFCFEWQC-UHFFFAOYSA-N
XLogP2.28
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 52.28
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 1-(2-ethoxyethyl)-3-ethyl-N-(3-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-N-(3-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine (CID 46888559) is 1-(2-ethoxyethyl)-3-ethyl-N-(3-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-ethyl-N-(3-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 1-(2-ethoxyethyl)-3-ethyl-N-(3-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3ncccc3C)c21.
What is the InChIKey of 1-(2-ethoxyethyl)-3-ethyl-N-(3-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is FTFLQFFFCFEWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O/c1-4-16-17-18(29(27-16)13-14-30-5-2)20(25-19-15(3)7-6-8-23-19)26-21(24-17)28-11-9-22-10-12-28/h6-8,22H,4-5,9-14H2,1-3H3,(H,23,24,25,26).
What are the key properties of 1-(2-ethoxyethyl)-3-ethyl-N-(3-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine?
1-(2-ethoxyethyl)-3-ethyl-N-(3-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 410.53 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-ethyl-N-(3-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 46888559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).