7-methyl-1-[[3-[(1S,5R)-3-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

C20H17F3N8O2 — CID 142421932

IUPAC7-methyl-1-[[3-[(1S,5R)-3-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cncc(C(F)(F)F)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C20H17F3N8O2/c1-29-8-25-18-16(29)19(32)31(9-26-18)7-14-27-17(28-33-14)15-12-5-30(6-13(12)15)11-2-10(3-24-4-11)20(21,22)23/h2-4,8-9,12-13,15H,5-7H2,1H3/t12-,13+,15?
InChIKeyJWNGUBDEKMTXIP-NNQSOWQGSA-N
MW458.40 g/mol
LogP1.82
Rot. Bonds4

About 7-methyl-1-[[3-[(1S,5R)-3-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one

7-methyl-1-[[3-[(1S,5R)-3-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 142421932) has the molecular formula C20H17F3N8O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is 7-methyl-1-[[3-[(1S,5R)-3-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.

Molecular Properties

Compound Name7-methyl-1-[[3-[(1S,5R)-3-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID142421932
Molecular FormulaC20H17F3N8O2
Molecular Weight458.40 g/mol
Exact Mass458.14
IUPAC Name7-methyl-1-[[3-[(1S,5R)-3-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cncc(C(F)(F)F)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C20H17F3N8O2/c1-29-8-25-18-16(29)19(32)31(9-26-18)7-14-27-17(28-33-14)15-12-5-30(6-13(12)15)11-2-10(3-24-4-11)20(21,22)23/h2-4,8-9,12-13,15H,5-7H2,1H3/t12-,13+,15?
InChIKeyJWNGUBDEKMTXIP-NNQSOWQGSA-N
XLogP1.82
TPSA107.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-methyl-1-[[3-[(1S,5R)-3-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[[3-[(1S,5R)-3-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The IUPAC name of 7-methyl-1-[[3-[(1S,5R)-3-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 142421932) is 7-methyl-1-[[3-[(1S,5R)-3-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one.
What is the SMILES notation for 7-methyl-1-[[3-[(1S,5R)-3-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The canonical SMILES for 7-methyl-1-[[3-[(1S,5R)-3-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cncc(C(F)(F)F)c6)C[C@@H]45)no3)c(=O)c21.
What is the InChIKey of 7-methyl-1-[[3-[(1S,5R)-3-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is JWNGUBDEKMTXIP-NNQSOWQGSA-N. The full InChI is InChI=1S/C20H17F3N8O2/c1-29-8-25-18-16(29)19(32)31(9-26-18)7-14-27-17(28-33-14)15-12-5-30(6-13(12)15)11-2-10(3-24-4-11)20(21,22)23/h2-4,8-9,12-13,15H,5-7H2,1H3/t12-,13+,15?.
What are the key properties of 7-methyl-1-[[3-[(1S,5R)-3-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
7-methyl-1-[[3-[(1S,5R)-3-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 458.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[[3-[(1S,5R)-3-[5-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 142421932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).