4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine

C21H22N8O — CID 122536062

IUPAC4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc4ccnn4c3)nc12
InChIInChI=1S/C21H22N8O/c1-21(2)20-24-16-18(27(20)5-6-30-21)25-17(13-9-22-15-3-4-23-29(15)11-13)26-19(16)28-10-12-7-14(28)8-12/h3-4,9,11-12,14H,5-8,10H2,1-2H3
InChIKeyGXKDVBBACCTZNH-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.40
Rot. Bonds2

About 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine

4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine (PubChem CID 122536062) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine.

Molecular Properties

Compound Name4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine
PubChem CID122536062
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc4ccnn4c3)nc12
InChIInChI=1S/C21H22N8O/c1-21(2)20-24-16-18(27(20)5-6-30-21)25-17(13-9-22-15-3-4-23-29(15)11-13)26-19(16)28-10-12-7-14(28)8-12/h3-4,9,11-12,14H,5-8,10H2,1-2H3
InChIKeyGXKDVBBACCTZNH-UHFFFAOYSA-N
XLogP2.40
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-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)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine?
The IUPAC name of 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine (CID 122536062) is 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine.
What is the SMILES notation for 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine?
The canonical SMILES for 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine is CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc4ccnn4c3)nc12.
What is the InChIKey of 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine?
The InChIKey is GXKDVBBACCTZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-21(2)20-24-16-18(27(20)5-6-30-21)25-17(13-9-22-15-3-4-23-29(15)11-13)26-19(16)28-10-12-7-14(28)8-12/h3-4,9,11-12,14H,5-8,10H2,1-2H3.
What are the key properties of 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine?
4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine has a molecular weight of 402.46 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-pyrazolo[1,5-a]pyrimidin-6-yl-8,9-dihydropurino[8,9-c][1,4]oxazine is sourced from PubChem (CID 122536062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).