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-cyclopropylpyridin-2-amine

C23H27N7O — CID 122536054

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-cyclopropylpyridin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(C4CC4)c3)nc12
InChIInChI=1S/C23H27N7O/c1-23(2)22-26-17-20(29(22)5-6-31-23)27-19(28-21(17)30-11-12-7-15(30)8-12)14-9-16(13-3-4-13)18(24)25-10-14/h9-10,12-13,15H,3-8,11H2,1-2H3,(H2,24,25)
InChIKeyGSQXCVBTQHKHOU-UHFFFAOYSA-N
MW417.52 g/mol
LogP3.21
Rot. Bonds3

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-cyclopropylpyridin-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-cyclopropylpyridin-2-amine (PubChem CID 122536054) has the molecular formula C23H27N7O and a molecular weight of 417.52 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-cyclopropylpyridin-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-cyclopropylpyridin-2-amine
PubChem CID122536054
Molecular FormulaC23H27N7O
Molecular Weight417.52 g/mol
Exact Mass417.23
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-cyclopropylpyridin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(C4CC4)c3)nc12
InChIInChI=1S/C23H27N7O/c1-23(2)22-26-17-20(29(22)5-6-31-23)27-19(28-21(17)30-11-12-7-15(30)8-12)14-9-16(13-3-4-13)18(24)25-10-14/h9-10,12-13,15H,3-8,11H2,1-2H3,(H2,24,25)
InChIKeyGSQXCVBTQHKHOU-UHFFFAOYSA-N
XLogP3.21
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 53.21
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-cyclopropylpyridin-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-cyclopropylpyridin-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-cyclopropylpyridin-2-amine (CID 122536054) 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-cyclopropylpyridin-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-cyclopropylpyridin-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-cyclopropylpyridin-2-amine is CC1(C)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)c(C4CC4)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-cyclopropylpyridin-2-amine?
The InChIKey is GSQXCVBTQHKHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O/c1-23(2)22-26-17-20(29(22)5-6-31-23)27-19(28-21(17)30-11-12-7-15(30)8-12)14-9-16(13-3-4-13)18(24)25-10-14/h9-10,12-13,15H,3-8,11H2,1-2H3,(H2,24,25).
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-cyclopropylpyridin-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-cyclopropylpyridin-2-amine has a molecular weight of 417.52 g/mol, XLogP of 3.21, 3 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-cyclopropylpyridin-2-amine is sourced from PubChem (CID 122536054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).