5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

C18H17F3N8O — CID 122517521

IUPAC5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CC4CC3C4)c3nc4n(c3n2)CCO[C@@H]4C(F)(F)F)cn1
InChIInChI=1S/C18H17F3N8O/c19-18(20,21)12-16-25-11-14(28(16)1-2-30-12)26-13(9-5-23-17(22)24-6-9)27-15(11)29-7-8-3-10(29)4-8/h5-6,8,10,12H,1-4,7H2,(H2,22,23,24)/t8?,10?,12-/m0/s1
InChIKeyXTHKSPHXKOYKDV-VCJLRHCSSA-N
MW418.38 g/mol
LogP2.10
Rot. Bonds2

About 5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (PubChem CID 122517521) has the molecular formula C18H17F3N8O and a molecular weight of 418.38 g/mol. Its IUPAC name is 5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
PubChem CID122517521
Molecular FormulaC18H17F3N8O
Molecular Weight418.38 g/mol
Exact Mass418.15
IUPAC Name5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CC4CC3C4)c3nc4n(c3n2)CCO[C@@H]4C(F)(F)F)cn1
InChIInChI=1S/C18H17F3N8O/c19-18(20,21)12-16-25-11-14(28(16)1-2-30-12)26-13(9-5-23-17(22)24-6-9)27-15(11)29-7-8-3-10(29)4-8/h5-6,8,10,12H,1-4,7H2,(H2,22,23,24)/t8?,10?,12-/m0/s1
InChIKeyXTHKSPHXKOYKDV-VCJLRHCSSA-N
XLogP2.10
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.38
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (CID 122517521) is 5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(N3CC4CC3C4)c3nc4n(c3n2)CCO[C@@H]4C(F)(F)F)cn1.
What is the InChIKey of 5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The InChIKey is XTHKSPHXKOYKDV-VCJLRHCSSA-N. The full InChI is InChI=1S/C18H17F3N8O/c19-18(20,21)12-16-25-11-14(28(16)1-2-30-12)26-13(9-5-23-17(22)24-6-9)27-15(11)29-7-8-3-10(29)4-8/h5-6,8,10,12H,1-4,7H2,(H2,22,23,24)/t8?,10?,12-/m0/s1.
What are the key properties of 5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine has a molecular weight of 418.38 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6S)-4-(2-azabicyclo[2.1.1]hexan-2-yl)-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 122517521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).