4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine

C23H26N8O — CID 122536021

IUPAC4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCCc1[nH]nc2ncc(-c3nc(N4CC5CC4C5)c4nc5n(c4n3)CCOC5(C)C)cc12
InChIInChI=1S/C23H26N8O/c1-4-16-15-9-13(10-24-19(15)29-28-16)18-26-20-17(21(27-18)31-11-12-7-14(31)8-12)25-22-23(2,3)32-6-5-30(20)22/h9-10,12,14H,4-8,11H2,1-3H3,(H,24,28,29)
InChIKeyOGZCXZNJBAIVMV-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.19
Rot. Bonds3

About 4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine

4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine (PubChem CID 122536021) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine.

Molecular Properties

Compound Name4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine
PubChem CID122536021
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCCc1[nH]nc2ncc(-c3nc(N4CC5CC4C5)c4nc5n(c4n3)CCOC5(C)C)cc12
InChIInChI=1S/C23H26N8O/c1-4-16-15-9-13(10-24-19(15)29-28-16)18-26-20-17(21(27-18)31-11-12-7-14(31)8-12)25-22-23(2,3)32-6-5-30(20)22/h9-10,12,14H,4-8,11H2,1-3H3,(H,24,28,29)
InChIKeyOGZCXZNJBAIVMV-UHFFFAOYSA-N
XLogP3.19
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine?
The IUPAC name of 4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine (CID 122536021) is 4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine.
What is the SMILES notation for 4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine?
The canonical SMILES for 4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine is CCc1[nH]nc2ncc(-c3nc(N4CC5CC4C5)c4nc5n(c4n3)CCOC5(C)C)cc12.
What is the InChIKey of 4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine?
The InChIKey is OGZCXZNJBAIVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-4-16-15-9-13(10-24-19(15)29-28-16)18-26-20-17(21(27-18)31-11-12-7-14(31)8-12)25-22-23(2,3)32-6-5-30(20)22/h9-10,12,14H,4-8,11H2,1-3H3,(H,24,28,29).
What are the key properties of 4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine?
4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine has a molecular weight of 430.52 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(3-ethyl-2H-pyrazolo[3,4-b]pyridin-5-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine is sourced from PubChem (CID 122536021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).