5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine

C22H24F3N7O2 — CID 122536087

IUPAC5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CCC4(COC4)C3)nc(-c3cnc(N)c(C(F)(F)F)c3)nc12
InChIInChI=1S/C22H24F3N7O2/c1-20(2)19-28-14-17(31-4-3-21(9-31)10-33-11-21)29-16(30-18(14)32(19)5-6-34-20)12-7-13(22(23,24)25)15(26)27-8-12/h7-8H,3-6,9-11H2,1-2H3,(H2,26,27)
InChIKeyRPUPCWBLIAEULU-UHFFFAOYSA-N
MW475.48 g/mol
LogP2.98
Rot. Bonds2

About 5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 122536087) has the molecular formula C22H24F3N7O2 and a molecular weight of 475.48 g/mol. Its IUPAC name is 5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID122536087
Molecular FormulaC22H24F3N7O2
Molecular Weight475.48 g/mol
Exact Mass475.19
IUPAC Name5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCC1(C)OCCn2c1nc1c(N3CCC4(COC4)C3)nc(-c3cnc(N)c(C(F)(F)F)c3)nc12
InChIInChI=1S/C22H24F3N7O2/c1-20(2)19-28-14-17(31-4-3-21(9-31)10-33-11-21)29-16(30-18(14)32(19)5-6-34-20)12-7-13(22(23,24)25)15(26)27-8-12/h7-8H,3-6,9-11H2,1-2H3,(H2,26,27)
InChIKeyRPUPCWBLIAEULU-UHFFFAOYSA-N
XLogP2.98
TPSA104.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 122536087) is 5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine is CC1(C)OCCn2c1nc1c(N3CCC4(COC4)C3)nc(-c3cnc(N)c(C(F)(F)F)c3)nc12.
What is the InChIKey of 5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is RPUPCWBLIAEULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O2/c1-20(2)19-28-14-17(31-4-3-21(9-31)10-33-11-21)29-16(30-18(14)32(19)5-6-34-20)12-7-13(22(23,24)25)15(26)27-8-12/h7-8H,3-6,9-11H2,1-2H3,(H2,26,27).
What are the key properties of 5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 475.48 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6,6-dimethyl-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)-8,9-dihydropurino[8,9-c][1,4]oxazin-2-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 122536087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).