5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine

C20H22FN7O — CID 122536083

IUPAC5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(F)c3)nc12
InChIInChI=1S/C20H22FN7O/c1-20(2)19-24-14-17(27(19)3-4-29-20)25-16(11-7-13(21)15(22)23-8-11)26-18(14)28-9-10-5-12(28)6-10/h7-8,10,12H,3-6,9H2,1-2H3,(H2,22,23)
InChIKeyDGKLLYREAGOVFD-UHFFFAOYSA-N
MW395.44 g/mol
LogP2.47
Rot. Bonds2

About 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine

5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine (PubChem CID 122536083) has the molecular formula C20H22FN7O and a molecular weight of 395.44 g/mol. Its IUPAC name is 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine.

Molecular Properties

Compound Name5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine
PubChem CID122536083
Molecular FormulaC20H22FN7O
Molecular Weight395.44 g/mol
Exact Mass395.19
IUPAC Name5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(F)c3)nc12
InChIInChI=1S/C20H22FN7O/c1-20(2)19-24-14-17(27(19)3-4-29-20)25-16(11-7-13(21)15(22)23-8-11)26-18(14)28-9-10-5-12(28)6-10/h7-8,10,12H,3-6,9H2,1-2H3,(H2,22,23)
InChIKeyDGKLLYREAGOVFD-UHFFFAOYSA-N
XLogP2.47
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine?
The IUPAC name of 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine (CID 122536083) is 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine.
What is the SMILES notation for 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine?
The canonical SMILES for 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine is CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(F)c3)nc12.
What is the InChIKey of 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine?
The InChIKey is DGKLLYREAGOVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O/c1-20(2)19-24-14-17(27(19)3-4-29-20)25-16(11-7-13(21)15(22)23-8-11)26-18(14)28-9-10-5-12(28)6-10/h7-8,10,12H,3-6,9H2,1-2H3,(H2,22,23).
What are the key properties of 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine?
5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine has a molecular weight of 395.44 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-fluoropyridin-2-amine is sourced from PubChem (CID 122536083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).