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

C21H30N8O — CID 46887035

IUPAC1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3cc(C)ccn3)c21
InChIInChI=1S/C21H30N8O/c1-4-16-18-19(29(27-16)12-13-30-5-2)20(24-17-14-15(3)6-7-23-17)26-21(25-18)28-10-8-22-9-11-28/h6-7,14,22H,4-5,8-13H2,1-3H3,(H,23,24,25,26)
InChIKeyAFNXLLBJVMVVLQ-UHFFFAOYSA-N
MW410.53 g/mol
LogP2.28
Rot. Bonds8

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

1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 46887035) has the molecular formula C21H30N8O and a molecular weight of 410.53 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID46887035
Molecular FormulaC21H30N8O
Molecular Weight410.53 g/mol
Exact Mass410.25
IUPAC Name1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3cc(C)ccn3)c21
InChIInChI=1S/C21H30N8O/c1-4-16-18-19(29(27-16)12-13-30-5-2)20(24-17-14-15(3)6-7-23-17)26-21(25-18)28-10-8-22-9-11-28/h6-7,14,22H,4-5,8-13H2,1-3H3,(H,23,24,25,26)
InChIKeyAFNXLLBJVMVVLQ-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-(4-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine (CID 46887035) is 1-(2-ethoxyethyl)-3-ethyl-N-(4-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-(4-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(CC)c2nc(N3CCNCC3)nc(Nc3cc(C)ccn3)c21.
What is the InChIKey of 1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is AFNXLLBJVMVVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O/c1-4-16-18-19(29(27-16)12-13-30-5-2)20(24-17-14-15(3)6-7-23-17)26-21(25-18)28-10-8-22-9-11-28/h6-7,14,22H,4-5,8-13H2,1-3H3,(H,23,24,25,26).
What are the key properties of 1-(2-ethoxyethyl)-3-ethyl-N-(4-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine?
1-(2-ethoxyethyl)-3-ethyl-N-(4-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-(4-methyl-2-pyridinyl)-5-piperazin-1-ylpyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 46887035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).