2-amino-7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

C20H18F3N7O3 — CID 139486546

IUPAC2-amino-7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2nc(N)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(C(F)(F)F)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C20H18F3N7O3/c1-29-9-25-17-15(29)18(31)30(19(24)27-17)7-14-26-16(28-33-14)11-6-13(32-8-11)10-2-4-12(5-3-10)20(21,22)23/h2-5,9,11,13H,6-8H2,1H3,(H2,24,27)/t11-,13+/m0/s1
InChIKeyYVSODWPINHYMTB-WCQYABFASA-N
MW461.40 g/mol
LogP2.41
Rot. Bonds4

About 2-amino-7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

2-amino-7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 139486546) has the molecular formula C20H18F3N7O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is 2-amino-7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

Molecular Properties

Compound Name2-amino-7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID139486546
Molecular FormulaC20H18F3N7O3
Molecular Weight461.40 g/mol
Exact Mass461.14
IUPAC Name2-amino-7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2nc(N)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(C(F)(F)F)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C20H18F3N7O3/c1-29-9-25-17-15(29)18(31)30(19(24)27-17)7-14-26-16(28-33-14)11-6-13(32-8-11)10-2-4-12(5-3-10)20(21,22)23/h2-5,9,11,13H,6-8H2,1H3,(H2,24,27)/t11-,13+/m0/s1
InChIKeyYVSODWPINHYMTB-WCQYABFASA-N
XLogP2.41
TPSA126.88 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The IUPAC name of 2-amino-7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 139486546) is 2-amino-7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.
What is the SMILES notation for 2-amino-7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The canonical SMILES for 2-amino-7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is Cn1cnc2nc(N)n(Cc3nc([C@@H]4CO[C@@H](c5ccc(C(F)(F)F)cc5)C4)no3)c(=O)c21.
What is the InChIKey of 2-amino-7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is YVSODWPINHYMTB-WCQYABFASA-N. The full InChI is InChI=1S/C20H18F3N7O3/c1-29-9-25-17-15(29)18(31)30(19(24)27-17)7-14-26-16(28-33-14)11-6-13(32-8-11)10-2-4-12(5-3-10)20(21,22)23/h2-5,9,11,13H,6-8H2,1H3,(H2,24,27)/t11-,13+/m0/s1.
What are the key properties of 2-amino-7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
2-amino-7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 461.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 139486546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).