4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine

C23H25N7O — CID 167028521

IUPAC4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCC1(C)OCCn2c1nc1c(N3CC4CCC3C4)nc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C23H25N7O/c1-23(2)22-26-17-20(29(22)7-8-31-23)27-19(15-10-14-5-6-24-18(14)25-11-15)28-21(17)30-12-13-3-4-16(30)9-13/h5-6,10-11,13,16H,3-4,7-9,12H2,1-2H3,(H,24,25)
InChIKeyYZPCDOANBSGCKQ-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.62
Rot. Bonds2

About 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine

4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine (PubChem CID 167028521) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine.

Molecular Properties

Compound Name4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine
PubChem CID167028521
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC Name4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCC1(C)OCCn2c1nc1c(N3CC4CCC3C4)nc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C23H25N7O/c1-23(2)22-26-17-20(29(22)7-8-31-23)27-19(15-10-14-5-6-24-18(14)25-11-15)28-21(17)30-12-13-3-4-16(30)9-13/h5-6,10-11,13,16H,3-4,7-9,12H2,1-2H3,(H,24,25)
InChIKeyYZPCDOANBSGCKQ-UHFFFAOYSA-N
XLogP3.62
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-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[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine?
The IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine (CID 167028521) is 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine.
What is the SMILES notation for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine?
The canonical SMILES for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine is CC1(C)OCCn2c1nc1c(N3CC4CCC3C4)nc(-c3cnc4[nH]ccc4c3)nc12.
What is the InChIKey of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine?
The InChIKey is YZPCDOANBSGCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-23(2)22-26-17-20(29(22)7-8-31-23)27-19(15-10-14-5-6-24-18(14)25-11-15)28-21(17)30-12-13-3-4-16(30)9-13/h5-6,10-11,13,16H,3-4,7-9,12H2,1-2H3,(H,24,25).
What are the key properties of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine?
4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine has a molecular weight of 415.50 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine is sourced from PubChem (CID 167028521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).