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

C20H17F3N6O3 — CID 139486572

IUPAC7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(C(F)(F)F)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C20H17F3N6O3/c1-28-9-24-18-16(28)19(30)29(10-25-18)7-15-26-17(27-32-15)12-6-14(31-8-12)11-2-4-13(5-3-11)20(21,22)23/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
InChIKeyBKBDSVDSSWOBTQ-GXTWGEPZSA-N
MW446.39 g/mol
LogP2.83
Rot. Bonds4

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

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 139486572) has the molecular formula C20H17F3N6O3 and a molecular weight of 446.39 g/mol. Its IUPAC name is 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 Name7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID139486572
Molecular FormulaC20H17F3N6O3
Molecular Weight446.39 g/mol
Exact Mass446.13
IUPAC Name7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(C(F)(F)F)cc5)C4)no3)c(=O)c21
InChIInChI=1S/C20H17F3N6O3/c1-28-9-24-18-16(28)19(30)29(10-25-18)7-15-26-17(27-32-15)12-6-14(31-8-12)11-2-4-13(5-3-11)20(21,22)23/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1
InChIKeyBKBDSVDSSWOBTQ-GXTWGEPZSA-N
XLogP2.83
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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 7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 139486572) is 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 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 7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(C(F)(F)F)cc5)C4)no3)c(=O)c21.
What is the InChIKey of 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 BKBDSVDSSWOBTQ-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H17F3N6O3/c1-28-9-24-18-16(28)19(30)29(10-25-18)7-15-26-17(27-32-15)12-6-14(31-8-12)11-2-4-13(5-3-11)20(21,22)23/h2-5,9-10,12,14H,6-8H2,1H3/t12-,14+/m0/s1.
What are the key properties of 7-methyl-1-[[3-[(3R,5R)-5-[4-(trifluoromethyl)phenyl]oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
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 446.39 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 139486572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).