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

C22H23N7O — CID 122536020

IUPAC4-(2-azabicyclo[2.1.1]hexan-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(N3CC4CC3C4)nc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C22H23N7O/c1-22(2)21-25-16-19(28(21)5-6-30-22)26-18(14-9-13-3-4-23-17(13)24-10-14)27-20(16)29-11-12-7-15(29)8-12/h3-4,9-10,12,15H,5-8,11H2,1-2H3,(H,23,24)
InChIKeyHSJDHFNJRZBOBY-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.23
Rot. Bonds2

About 4-(2-azabicyclo[2.1.1]hexan-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[2.1.1]hexan-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 122536020) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.1.1]hexan-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[2.1.1]hexan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine
PubChem CID122536020
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name4-(2-azabicyclo[2.1.1]hexan-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(N3CC4CC3C4)nc(-c3cnc4[nH]ccc4c3)nc12
InChIInChI=1S/C22H23N7O/c1-22(2)21-25-16-19(28(21)5-6-30-22)26-18(14-9-13-3-4-23-17(13)24-10-14)27-20(16)29-11-12-7-15(29)8-12/h3-4,9-10,12,15H,5-8,11H2,1-2H3,(H,23,24)
InChIKeyHSJDHFNJRZBOBY-UHFFFAOYSA-N
XLogP3.23
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(2-azabicyclo[2.1.1]hexan-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[2.1.1]hexan-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[2.1.1]hexan-2-yl)-6,6-dimethyl-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)-8,9-dihydropurino[8,9-c][1,4]oxazine (CID 122536020) is 4-(2-azabicyclo[2.1.1]hexan-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[2.1.1]hexan-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[2.1.1]hexan-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(N3CC4CC3C4)nc(-c3cnc4[nH]ccc4c3)nc12.
What is the InChIKey of 4-(2-azabicyclo[2.1.1]hexan-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 HSJDHFNJRZBOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-22(2)21-25-16-19(28(21)5-6-30-22)26-18(14-9-13-3-4-23-17(13)24-10-14)27-20(16)29-11-12-7-15(29)8-12/h3-4,9-10,12,15H,5-8,11H2,1-2H3,(H,23,24).
What are the key properties of 4-(2-azabicyclo[2.1.1]hexan-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[2.1.1]hexan-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 401.47 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.1.1]hexan-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 122536020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).