5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-6-(trifluoromethyl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

C19H19F3N8O — CID 122517473

IUPAC5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-6-(trifluoromethyl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESCC1(C(F)(F)F)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C19H19F3N8O/c1-18(19(20,21)22)16-26-12-14(29(16)2-3-31-18)27-13(10-6-24-17(23)25-7-10)28-15(12)30-8-9-4-11(30)5-9/h6-7,9,11H,2-5,8H2,1H3,(H2,23,24,25)
InChIKeyNERPGOHPQPOOKE-UHFFFAOYSA-N
MW432.41 g/mol
LogP2.27
Rot. Bonds2

About 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-6-(trifluoromethyl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-6-(trifluoromethyl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (PubChem CID 122517473) has the molecular formula C19H19F3N8O and a molecular weight of 432.41 g/mol. Its IUPAC name is 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-6-(trifluoromethyl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-6-(trifluoromethyl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
PubChem CID122517473
Molecular FormulaC19H19F3N8O
Molecular Weight432.41 g/mol
Exact Mass432.16
IUPAC Name5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-6-(trifluoromethyl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESCC1(C(F)(F)F)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C19H19F3N8O/c1-18(19(20,21)22)16-26-12-14(29(16)2-3-31-18)27-13(10-6-24-17(23)25-7-10)28-15(12)30-8-9-4-11(30)5-9/h6-7,9,11H,2-5,8H2,1H3,(H2,23,24,25)
InChIKeyNERPGOHPQPOOKE-UHFFFAOYSA-N
XLogP2.27
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-6-(trifluoromethyl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-6-(trifluoromethyl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (CID 122517473) is 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-6-(trifluoromethyl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-6-(trifluoromethyl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-6-(trifluoromethyl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is CC1(C(F)(F)F)OCCn2c1nc1c(N3CC4CC3C4)nc(-c3cnc(N)nc3)nc12.
What is the InChIKey of 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-6-(trifluoromethyl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The InChIKey is NERPGOHPQPOOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N8O/c1-18(19(20,21)22)16-26-12-14(29(16)2-3-31-18)27-13(10-6-24-17(23)25-7-10)28-15(12)30-8-9-4-11(30)5-9/h6-7,9,11H,2-5,8H2,1H3,(H2,23,24,25).
What are the key properties of 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-6-(trifluoromethyl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-6-(trifluoromethyl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine has a molecular weight of 432.41 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-methyl-6-(trifluoromethyl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 122517473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).