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

C22H27F2N7O2 — CID 122536144

IUPAC3-butan-2-yloxy-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine
SMILESCCC(C)Oc1cc(-c2nc(N3CC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/C22H27F2N7O2/c1-5-12(2)33-14-8-13(9-26-16(14)25)17-28-18(30-10-22(23,24)11-30)15-19(29-17)31-6-7-32-21(3,4)20(31)27-15/h8-9,12H,5-7,10-11H2,1-4H3,(H2,25,26)
InChIKeyPPSXEENBSHMKEL-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.37
Rot. Bonds5

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

3-butan-2-yloxy-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine (PubChem CID 122536144) has the molecular formula C22H27F2N7O2 and a molecular weight of 459.50 g/mol. Its IUPAC name is 3-butan-2-yloxy-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-butan-2-yloxy-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine
PubChem CID122536144
Molecular FormulaC22H27F2N7O2
Molecular Weight459.50 g/mol
Exact Mass459.22
IUPAC Name3-butan-2-yloxy-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine
SMILESCCC(C)Oc1cc(-c2nc(N3CC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N
InChIInChI=1S/C22H27F2N7O2/c1-5-12(2)33-14-8-13(9-26-16(14)25)17-28-18(30-10-22(23,24)11-30)15-19(29-17)31-6-7-32-21(3,4)20(31)27-15/h8-9,12H,5-7,10-11H2,1-4H3,(H2,25,26)
InChIKeyPPSXEENBSHMKEL-UHFFFAOYSA-N
XLogP3.37
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-butan-2-yloxy-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
The IUPAC name of 3-butan-2-yloxy-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine (CID 122536144) is 3-butan-2-yloxy-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine.
What is the SMILES notation for 3-butan-2-yloxy-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
The canonical SMILES for 3-butan-2-yloxy-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine is CCC(C)Oc1cc(-c2nc(N3CC(F)(F)C3)c3nc4n(c3n2)CCOC4(C)C)cnc1N.
What is the InChIKey of 3-butan-2-yloxy-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
The InChIKey is PPSXEENBSHMKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N7O2/c1-5-12(2)33-14-8-13(9-26-16(14)25)17-28-18(30-10-22(23,24)11-30)15-19(29-17)31-6-7-32-21(3,4)20(31)27-15/h8-9,12H,5-7,10-11H2,1-4H3,(H2,25,26).
What are the key properties of 3-butan-2-yloxy-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
3-butan-2-yloxy-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine has a molecular weight of 459.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-5-[4-(3,3-difluoroazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine is sourced from PubChem (CID 122536144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).