5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine

C22H30N8O — CID 58935521

IUPAC5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(C)c2nc(N3CC4CCC(C3)N4)nc(Nc3cccc(C)n3)c21
InChIInChI=1S/C22H30N8O/c1-4-31-11-10-30-20-19(15(3)28-30)26-22(29-12-16-8-9-17(13-29)24-16)27-21(20)25-18-7-5-6-14(2)23-18/h5-7,16-17,24H,4,8-13H2,1-3H3,(H,23,25,26,27)
InChIKeyHPPKMDHDFBOMAX-UHFFFAOYSA-N
MW422.54 g/mol
LogP2.56
Rot. Bonds7

About 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine

5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 58935521) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID58935521
Molecular FormulaC22H30N8O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC Name5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(C)c2nc(N3CC4CCC(C3)N4)nc(Nc3cccc(C)n3)c21
InChIInChI=1S/C22H30N8O/c1-4-31-11-10-30-20-19(15(3)28-30)26-22(29-12-16-8-9-17(13-29)24-16)27-21(20)25-18-7-5-6-14(2)23-18/h5-7,16-17,24H,4,8-13H2,1-3H3,(H,23,25,26,27)
InChIKeyHPPKMDHDFBOMAX-UHFFFAOYSA-N
XLogP2.56
TPSA93.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 58935521) is 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(C)c2nc(N3CC4CCC(C3)N4)nc(Nc3cccc(C)n3)c21.
What is the InChIKey of 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is HPPKMDHDFBOMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N8O/c1-4-31-11-10-30-20-19(15(3)28-30)26-22(29-12-16-8-9-17(13-29)24-16)27-21(20)25-18-7-5-6-14(2)23-18/h5-7,16-17,24H,4,8-13H2,1-3H3,(H,23,25,26,27).
What are the key properties of 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine?
5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 422.54 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,8-diazabicyclo[3.2.1]octan-3-yl)-1-(2-ethoxyethyl)-3-methyl-N-(6-methyl-2-pyridinyl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 58935521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).