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

C21H25F2N7O2 — CID 122536113

IUPAC5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine
SMILESCC(C)Oc1cc(-c2nc(N3CC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/C21H25F2N7O2/c1-11(2)32-13-7-12(8-25-15(13)24)16-27-17(29-9-21(22,23)10-29)14-18(28-16)30-5-6-31-20(3,4)19(30)26-14/h7-8,11H,5-6,9-10H2,1-4H3,(H2,24,25)
InChIKeyPMKULVWLSVGPNF-UHFFFAOYSA-N
MW445.47 g/mol
LogP2.98
Rot. Bonds4

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

5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine (PubChem CID 122536113) has the molecular formula C21H25F2N7O2 and a molecular weight of 445.47 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]-3-propan-2-yloxypyridin-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]-3-propan-2-yloxypyridin-2-amine
PubChem CID122536113
Molecular FormulaC21H25F2N7O2
Molecular Weight445.47 g/mol
Exact Mass445.20
IUPAC Name5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine
SMILESCC(C)Oc1cc(-c2nc(N3CC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/C21H25F2N7O2/c1-11(2)32-13-7-12(8-25-15(13)24)16-27-17(29-9-21(22,23)10-29)14-18(28-16)30-5-6-31-20(3,4)19(30)26-14/h7-8,11H,5-6,9-10H2,1-4H3,(H2,24,25)
InChIKeyPMKULVWLSVGPNF-UHFFFAOYSA-N
XLogP2.98
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 52.98
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]-3-propan-2-yloxypyridin-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]-3-propan-2-yloxypyridin-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]-3-propan-2-yloxypyridin-2-amine (CID 122536113) is 5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-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]-3-propan-2-yloxypyridin-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]-3-propan-2-yloxypyridin-2-amine is CC(C)Oc1cc(-c2nc(N3CC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N.
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]-3-propan-2-yloxypyridin-2-amine?
The InChIKey is PMKULVWLSVGPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7O2/c1-11(2)32-13-7-12(8-25-15(13)24)16-27-17(29-9-21(22,23)10-29)14-18(28-16)30-5-6-31-20(3,4)19(30)26-14/h7-8,11H,5-6,9-10H2,1-4H3,(H2,24,25).
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]-3-propan-2-yloxypyridin-2-amine?
5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-propan-2-yloxypyridin-2-amine has a molecular weight of 445.47 g/mol, XLogP of 2.98, 4 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]-3-propan-2-yloxypyridin-2-amine is sourced from PubChem (CID 122536113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).