4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-8,9-dihydropurino[8,9-c][1,4]oxazine

C21H21F3N6O — CID 122517488

IUPAC4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cncc(C(F)(F)F)c3)nc12
InChIInChI=1S/C21H21F3N6O/c1-20(2)19-26-15-17(29(19)3-4-31-20)27-16(12-7-13(9-25-8-12)21(22,23)24)28-18(15)30-10-11-5-14(30)6-11/h7-9,11,14H,3-6,10H2,1-2H3
InChIKeyWERXHHPYIXZGCO-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.77
Rot. Bonds2

About 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-8,9-dihydropurino[8,9-c][1,4]oxazine

4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-8,9-dihydropurino[8,9-c][1,4]oxazine (PubChem CID 122517488) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-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-[5-(trifluoromethyl)-3-pyridinyl]-8,9-dihydropurino[8,9-c][1,4]oxazine
PubChem CID122517488
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-8,9-dihydropurino[8,9-c][1,4]oxazine
SMILESCC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cncc(C(F)(F)F)c3)nc12
InChIInChI=1S/C21H21F3N6O/c1-20(2)19-26-15-17(29(19)3-4-31-20)27-16(12-7-13(9-25-8-12)21(22,23)24)28-18(15)30-10-11-5-14(30)6-11/h7-9,11,14H,3-6,10H2,1-2H3
InChIKeyWERXHHPYIXZGCO-UHFFFAOYSA-N
XLogP3.77
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-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-[5-(trifluoromethyl)-3-pyridinyl]-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-[5-(trifluoromethyl)-3-pyridinyl]-8,9-dihydropurino[8,9-c][1,4]oxazine (CID 122517488) is 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-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-[5-(trifluoromethyl)-3-pyridinyl]-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-[5-(trifluoromethyl)-3-pyridinyl]-8,9-dihydropurino[8,9-c][1,4]oxazine is CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cncc(C(F)(F)F)c3)nc12.
What is the InChIKey of 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-8,9-dihydropurino[8,9-c][1,4]oxazine?
The InChIKey is WERXHHPYIXZGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c1-20(2)19-26-15-17(29(19)3-4-31-20)27-16(12-7-13(9-25-8-12)21(22,23)24)28-18(15)30-10-11-5-14(30)6-11/h7-9,11,14H,3-6,10H2,1-2H3.
What are the key properties of 4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-8,9-dihydropurino[8,9-c][1,4]oxazine?
4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-2-[5-(trifluoromethyl)-3-pyridinyl]-8,9-dihydropurino[8,9-c][1,4]oxazine has a molecular weight of 430.43 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 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-[5-(trifluoromethyl)-3-pyridinyl]-8,9-dihydropurino[8,9-c][1,4]oxazine is sourced from PubChem (CID 122517488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).