5-[(6R)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

C17H17F3N8O2 — CID 57386399

IUPAC5-[(6R)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCOCC3)c3nc4n(c3n2)CCO[C@H]4C(F)(F)F)cn1
InChIInChI=1S/C17H17F3N8O2/c18-17(19,20)11-15-24-10-13(27-1-4-29-5-2-27)25-12(9-7-22-16(21)23-8-9)26-14(10)28(15)3-6-30-11/h7-8,11H,1-6H2,(H2,21,22,23)/t11-/m1/s1
InChIKeyVPTQDAXZXLBYJC-LLVKDONJSA-N
MW422.37 g/mol
LogP1.34
Rot. Bonds2

About 5-[(6R)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine

5-[(6R)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (PubChem CID 57386399) has the molecular formula C17H17F3N8O2 and a molecular weight of 422.37 g/mol. Its IUPAC name is 5-[(6R)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(6R)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
PubChem CID57386399
Molecular FormulaC17H17F3N8O2
Molecular Weight422.37 g/mol
Exact Mass422.14
IUPAC Name5-[(6R)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCOCC3)c3nc4n(c3n2)CCO[C@H]4C(F)(F)F)cn1
InChIInChI=1S/C17H17F3N8O2/c18-17(19,20)11-15-24-10-13(27-1-4-29-5-2-27)25-12(9-7-22-16(21)23-8-9)26-14(10)28(15)3-6-30-11/h7-8,11H,1-6H2,(H2,21,22,23)/t11-/m1/s1
InChIKeyVPTQDAXZXLBYJC-LLVKDONJSA-N
XLogP1.34
TPSA117.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[(6R)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[(6R)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine (CID 57386399) is 5-[(6R)-4-morpholin-4-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-[(6R)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[(6R)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(N3CCOCC3)c3nc4n(c3n2)CCO[C@H]4C(F)(F)F)cn1.
What is the InChIKey of 5-[(6R)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
The InChIKey is VPTQDAXZXLBYJC-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17F3N8O2/c18-17(19,20)11-15-24-10-13(27-1-4-29-5-2-27)25-12(9-7-22-16(21)23-8-9)26-14(10)28(15)3-6-30-11/h7-8,11H,1-6H2,(H2,21,22,23)/t11-/m1/s1.
What are the key properties of 5-[(6R)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine?
5-[(6R)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine has a molecular weight of 422.37 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6R)-4-morpholin-4-yl-6-(trifluoromethyl)-8,9-dihydro-6H-purino[8,9-c][1,4]oxazin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 57386399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).