5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

C17H18F2N8O — CID 122536070

IUPAC5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CC(F)(F)C3)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C17H18F2N8O/c1-16(2)14-23-10-12(26-7-17(18,19)8-26)24-11(9-5-21-15(20)22-6-9)25-13(10)27(14)3-4-28-16/h5-6H,3-4,7-8H2,1-2H3,(H2,20,21,22)
InChIKeyRFVILJFABVLUPH-UHFFFAOYSA-N
MW388.38 g/mol
LogP1.59
Rot. Bonds2

About 5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (PubChem CID 122536070) has the molecular formula C17H18F2N8O and a molecular weight of 388.38 g/mol. Its IUPAC name is 5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
PubChem CID122536070
Molecular FormulaC17H18F2N8O
Molecular Weight388.38 g/mol
Exact Mass388.16
IUPAC Name5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CC(F)(F)C3)nc(-c3cnc(N)nc3)nc12
InChIInChI=1S/C17H18F2N8O/c1-16(2)14-23-10-12(26-7-17(18,19)8-26)24-11(9-5-21-15(20)22-6-9)25-13(10)27(14)3-4-28-16/h5-6H,3-4,7-8H2,1-2H3,(H2,20,21,22)
InChIKeyRFVILJFABVLUPH-UHFFFAOYSA-N
XLogP1.59
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-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-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (CID 122536070) is 5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is CC1(C)OCCn2c1nc1c(N3CC(F)(F)C3)nc(-c3cnc(N)nc3)nc12.
What is the InChIKey of 5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The InChIKey is RFVILJFABVLUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N8O/c1-16(2)14-23-10-12(26-7-17(18,19)8-26)24-11(9-5-21-15(20)22-6-9)25-13(10)27(14)3-4-28-16/h5-6H,3-4,7-8H2,1-2H3,(H2,20,21,22).
What are the key properties of 5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine has a molecular weight of 388.38 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 122536070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).