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

C19H21F2N7O2 — CID 122517622

IUPAC5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine
SMILESCOc1cc(-c2nc(N3CC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/C19H21F2N7O2/c1-18(2)17-24-12-15(27-8-19(20,21)9-27)25-14(26-16(12)28(17)4-5-30-18)10-6-11(29-3)13(22)23-7-10/h6-7H,4-5,8-9H2,1-3H3,(H2,22,23)
InChIKeyVSGQVWJOSXYQIH-UHFFFAOYSA-N
MW417.42 g/mol
LogP2.20
Rot. Bonds3

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

5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine (PubChem CID 122517622) has the molecular formula C19H21F2N7O2 and a molecular weight of 417.42 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-methoxypyridin-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-methoxypyridin-2-amine
PubChem CID122517622
Molecular FormulaC19H21F2N7O2
Molecular Weight417.42 g/mol
Exact Mass417.17
IUPAC Name5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine
SMILESCOc1cc(-c2nc(N3CC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/C19H21F2N7O2/c1-18(2)17-24-12-15(27-8-19(20,21)9-27)25-14(26-16(12)28(17)4-5-30-18)10-6-11(29-3)13(22)23-7-10/h6-7H,4-5,8-9H2,1-3H3,(H2,22,23)
InChIKeyVSGQVWJOSXYQIH-UHFFFAOYSA-N
XLogP2.20
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.20
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-methoxypyridin-2-amine with MolForge

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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-methoxypyridin-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-methoxypyridin-2-amine (CID 122517622) is 5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-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-methoxypyridin-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-methoxypyridin-2-amine is COc1cc(-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-methoxypyridin-2-amine?
The InChIKey is VSGQVWJOSXYQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7O2/c1-18(2)17-24-12-15(27-8-19(20,21)9-27)25-14(26-16(12)28(17)4-5-30-18)10-6-11(29-3)13(22)23-7-10/h6-7H,4-5,8-9H2,1-3H3,(H2,22,23).
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-methoxypyridin-2-amine?
5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-methoxypyridin-2-amine has a molecular weight of 417.42 g/mol, XLogP of 2.20, 3 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-methoxypyridin-2-amine is sourced from PubChem (CID 122517622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).