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

C20H23F2N7O2 — CID 122536111

IUPAC5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine
SMILESCCOc1cc(-c2nc(N3CC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/C20H23F2N7O2/c1-4-30-12-7-11(8-24-14(12)23)15-26-16(28-9-20(21,22)10-28)13-17(27-15)29-5-6-31-19(2,3)18(29)25-13/h7-8H,4-6,9-10H2,1-3H3,(H2,23,24)
InChIKeyPAHATUPHMZYURY-UHFFFAOYSA-N
MW431.45 g/mol
LogP2.59
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-ethoxypyridin-2-amine

5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine (PubChem CID 122536111) has the molecular formula C20H23F2N7O2 and a molecular weight of 431.45 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-ethoxypyridin-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-ethoxypyridin-2-amine
PubChem CID122536111
Molecular FormulaC20H23F2N7O2
Molecular Weight431.45 g/mol
Exact Mass431.19
IUPAC Name5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine
SMILESCCOc1cc(-c2nc(N3CC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/C20H23F2N7O2/c1-4-30-12-7-11(8-24-14(12)23)15-26-16(28-9-20(21,22)10-28)13-17(27-15)29-5-6-31-19(2,3)18(29)25-13/h7-8H,4-6,9-10H2,1-3H3,(H2,23,24)
InChIKeyPAHATUPHMZYURY-UHFFFAOYSA-N
XLogP2.59
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.59
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]-3-ethoxypyridin-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-ethoxypyridin-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-ethoxypyridin-2-amine (CID 122536111) is 5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-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-ethoxypyridin-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-ethoxypyridin-2-amine is CCOc1cc(-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-ethoxypyridin-2-amine?
The InChIKey is PAHATUPHMZYURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7O2/c1-4-30-12-7-11(8-24-14(12)23)15-26-16(28-9-20(21,22)10-28)13-17(27-15)29-5-6-31-19(2,3)18(29)25-13/h7-8H,4-6,9-10H2,1-3H3,(H2,23,24).
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-ethoxypyridin-2-amine?
5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-ethoxypyridin-2-amine has a molecular weight of 431.45 g/mol, XLogP of 2.59, 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-ethoxypyridin-2-amine is sourced from PubChem (CID 122536111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).