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-methylpyridin-2-amine

C21H25N7O — CID 122536075

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-methylpyridin-2-amine
SMILESCc1cc(-c2nc(N3CC4CC3C4)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/C21H25N7O/c1-11-6-13(9-23-16(11)22)17-25-18-15(19(26-17)28-10-12-7-14(28)8-12)24-20-21(2,3)29-5-4-27(18)20/h6,9,12,14H,4-5,7-8,10H2,1-3H3,(H2,22,23)
InChIKeyJXULIYYGUHLWMO-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.64
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-methylpyridin-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-methylpyridin-2-amine (PubChem CID 122536075) has the molecular formula C21H25N7O and a molecular weight of 391.48 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-methylpyridin-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-methylpyridin-2-amine
PubChem CID122536075
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
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-methylpyridin-2-amine
SMILESCc1cc(-c2nc(N3CC4CC3C4)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/C21H25N7O/c1-11-6-13(9-23-16(11)22)17-25-18-15(19(26-17)28-10-12-7-14(28)8-12)24-20-21(2,3)29-5-4-27(18)20/h6,9,12,14H,4-5,7-8,10H2,1-3H3,(H2,22,23)
InChIKeyJXULIYYGUHLWMO-UHFFFAOYSA-N
XLogP2.64
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.64
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-methylpyridin-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-methylpyridin-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-methylpyridin-2-amine (CID 122536075) 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-methylpyridin-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-methylpyridin-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-methylpyridin-2-amine is Cc1cc(-c2nc(N3CC4CC3C4)c3nc4n(c3n2)CCOC4(C)C)cnc1N.
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-methylpyridin-2-amine?
The InChIKey is JXULIYYGUHLWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-11-6-13(9-23-16(11)22)17-25-18-15(19(26-17)28-10-12-7-14(28)8-12)24-20-21(2,3)29-5-4-27(18)20/h6,9,12,14H,4-5,7-8,10H2,1-3H3,(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-methylpyridin-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-methylpyridin-2-amine has a molecular weight of 391.48 g/mol, XLogP of 2.64, 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-methylpyridin-2-amine is sourced from PubChem (CID 122536075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).