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

C21H22N8O — CID 122536178

IUPAC4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc4nc[nH]c4c3)nc12
InChIInChI=1S/C21H22N8O/c1-21(2)20-25-15-18(28(20)3-4-30-21)26-16(12-7-14-17(22-8-12)24-10-23-14)27-19(15)29-9-11-5-13(29)6-11/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,22,23,24)
InChIKeyKTUZVVDCVNZIMJ-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.63
Rot. Bonds2

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

4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine (PubChem CID 122536178) 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)-2-(1H-imidazo[4,5-b]pyridin-6-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-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine
PubChem CID122536178
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC Name4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc4nc[nH]c4c3)nc12
InChIInChI=1S/C21H22N8O/c1-21(2)20-25-15-18(28(20)3-4-30-21)26-16(12-7-14-17(22-8-12)24-10-23-14)27-19(15)29-9-11-5-13(29)6-11/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,22,23,24)
InChIKeyKTUZVVDCVNZIMJ-UHFFFAOYSA-N
XLogP2.63
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(1H-imidazo[4,5-b]pyridin-6-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-(1H-imidazo[4,5-b]pyridin-6-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-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine (CID 122536178) is 4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(1H-imidazo[4,5-b]pyridin-6-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-(1H-imidazo[4,5-b]pyridin-6-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-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine is CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc4nc[nH]c4c3)nc12.
What is the InChIKey of 4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine?
The InChIKey is KTUZVVDCVNZIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-21(2)20-25-15-18(28(20)3-4-30-21)26-16(12-7-14-17(22-8-12)24-10-23-14)27-19(15)29-9-11-5-13(29)6-11/h7-8,10-11,13H,3-6,9H2,1-2H3,(H,22,23,24).
What are the key properties of 4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine?
4-(2-azabicyclo[2.1.1]hexan-2-yl)-2-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine has a molecular weight of 402.46 g/mol, XLogP of 2.63, 2 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-(1H-imidazo[4,5-b]pyridin-6-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazine is sourced from PubChem (CID 122536178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).