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

C20H23F2N7O3 — CID 122536122

IUPAC3-(difluoromethoxy)-5-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine
SMILESCOC1CN(c2nc(-c3cnc(N)c(OC(F)F)c3)nc3c2nc2n3CCOC2(C)C)C1
InChIInChI=1S/C20H23F2N7O3/c1-20(2)18-25-13-16(28-8-11(9-28)30-3)26-15(27-17(13)29(18)4-5-31-20)10-6-12(32-19(21)22)14(23)24-7-10/h6-7,11,19H,4-5,8-9H2,1-3H3,(H2,23,24)
InChIKeyWMEHQLRNDNYSEW-UHFFFAOYSA-N
MW447.45 g/mol
LogP2.17
Rot. Bonds5

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

3-(difluoromethoxy)-5-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine (PubChem CID 122536122) has the molecular formula C20H23F2N7O3 and a molecular weight of 447.45 g/mol. Its IUPAC name is 3-(difluoromethoxy)-5-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-(difluoromethoxy)-5-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine
PubChem CID122536122
Molecular FormulaC20H23F2N7O3
Molecular Weight447.45 g/mol
Exact Mass447.18
IUPAC Name3-(difluoromethoxy)-5-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine
SMILESCOC1CN(c2nc(-c3cnc(N)c(OC(F)F)c3)nc3c2nc2n3CCOC2(C)C)C1
InChIInChI=1S/C20H23F2N7O3/c1-20(2)18-25-13-16(28-8-11(9-28)30-3)26-15(27-17(13)29(18)4-5-31-20)10-6-12(32-19(21)22)14(23)24-7-10/h6-7,11,19H,4-5,8-9H2,1-3H3,(H2,23,24)
InChIKeyWMEHQLRNDNYSEW-UHFFFAOYSA-N
XLogP2.17
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-(difluoromethoxy)-5-[4-(3-methoxyazetidin-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-(difluoromethoxy)-5-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
The IUPAC name of 3-(difluoromethoxy)-5-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine (CID 122536122) is 3-(difluoromethoxy)-5-[4-(3-methoxyazetidin-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-(difluoromethoxy)-5-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
The canonical SMILES for 3-(difluoromethoxy)-5-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine is COC1CN(c2nc(-c3cnc(N)c(OC(F)F)c3)nc3c2nc2n3CCOC2(C)C)C1.
What is the InChIKey of 3-(difluoromethoxy)-5-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
The InChIKey is WMEHQLRNDNYSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N7O3/c1-20(2)18-25-13-16(28-8-11(9-28)30-3)26-15(27-17(13)29(18)4-5-31-20)10-6-12(32-19(21)22)14(23)24-7-10/h6-7,11,19H,4-5,8-9H2,1-3H3,(H2,23,24).
What are the key properties of 3-(difluoromethoxy)-5-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine?
3-(difluoromethoxy)-5-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine has a molecular weight of 447.45 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-5-[4-(3-methoxyazetidin-1-yl)-6,6-dimethyl-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]pyridin-2-amine is sourced from PubChem (CID 122536122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).