5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,6-dimethyl-2-pyridinyl)-1-(2-ethoxyethyl)-3-methylpyrazolo[4,5-d]pyrimidin-7-amine

C22H30N8O — CID 70315638

IUPAC5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,6-dimethyl-2-pyridinyl)-1-(2-ethoxyethyl)-3-methylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(C)c2nc(N3C[C@@H]4C[C@H]3CN4)nc(Nc3cc(C)cc(C)n3)c21
InChIInChI=1S/C22H30N8O/c1-5-31-7-6-30-20-19(15(4)28-30)26-22(29-12-16-10-17(29)11-23-16)27-21(20)25-18-9-13(2)8-14(3)24-18/h8-9,16-17,23H,5-7,10-12H2,1-4H3,(H,24,25,26,27)/t16-,17-/m0/s1
InChIKeyMDGKMGMKUZZZOC-IRXDYDNUSA-N
MW422.54 g/mol
LogP2.48
Rot. Bonds7

About 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,6-dimethyl-2-pyridinyl)-1-(2-ethoxyethyl)-3-methylpyrazolo[4,5-d]pyrimidin-7-amine

5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,6-dimethyl-2-pyridinyl)-1-(2-ethoxyethyl)-3-methylpyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 70315638) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,6-dimethyl-2-pyridinyl)-1-(2-ethoxyethyl)-3-methylpyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,6-dimethyl-2-pyridinyl)-1-(2-ethoxyethyl)-3-methylpyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID70315638
Molecular FormulaC22H30N8O
Molecular Weight422.54 g/mol
Exact Mass422.25
IUPAC Name5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,6-dimethyl-2-pyridinyl)-1-(2-ethoxyethyl)-3-methylpyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCOCCn1nc(C)c2nc(N3C[C@@H]4C[C@H]3CN4)nc(Nc3cc(C)cc(C)n3)c21
InChIInChI=1S/C22H30N8O/c1-5-31-7-6-30-20-19(15(4)28-30)26-22(29-12-16-10-17(29)11-23-16)27-21(20)25-18-9-13(2)8-14(3)24-18/h8-9,16-17,23H,5-7,10-12H2,1-4H3,(H,24,25,26,27)/t16-,17-/m0/s1
InChIKeyMDGKMGMKUZZZOC-IRXDYDNUSA-N
XLogP2.48
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 ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,6-dimethyl-2-pyridinyl)-1-(2-ethoxyethyl)-3-methylpyrazolo[4,5-d]pyrimidin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,6-dimethyl-2-pyridinyl)-1-(2-ethoxyethyl)-3-methylpyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,6-dimethyl-2-pyridinyl)-1-(2-ethoxyethyl)-3-methylpyrazolo[4,5-d]pyrimidin-7-amine (CID 70315638) is 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,6-dimethyl-2-pyridinyl)-1-(2-ethoxyethyl)-3-methylpyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,6-dimethyl-2-pyridinyl)-1-(2-ethoxyethyl)-3-methylpyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,6-dimethyl-2-pyridinyl)-1-(2-ethoxyethyl)-3-methylpyrazolo[4,5-d]pyrimidin-7-amine is CCOCCn1nc(C)c2nc(N3C[C@@H]4C[C@H]3CN4)nc(Nc3cc(C)cc(C)n3)c21.
What is the InChIKey of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,6-dimethyl-2-pyridinyl)-1-(2-ethoxyethyl)-3-methylpyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is MDGKMGMKUZZZOC-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H30N8O/c1-5-31-7-6-30-20-19(15(4)28-30)26-22(29-12-16-10-17(29)11-23-16)27-21(20)25-18-9-13(2)8-14(3)24-18/h8-9,16-17,23H,5-7,10-12H2,1-4H3,(H,24,25,26,27)/t16-,17-/m0/s1.
What are the key properties of 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,6-dimethyl-2-pyridinyl)-1-(2-ethoxyethyl)-3-methylpyrazolo[4,5-d]pyrimidin-7-amine?
5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,6-dimethyl-2-pyridinyl)-1-(2-ethoxyethyl)-3-methylpyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 422.54 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-(4,6-dimethyl-2-pyridinyl)-1-(2-ethoxyethyl)-3-methylpyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 70315638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).