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

C25H22N8O2 — CID 153307148

IUPAC7-methyl-1-[[3-[(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cccc(-c7ccncc7)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C25H22N8O2/c1-31-13-27-24-22(31)25(34)33(14-28-24)12-20-29-23(30-35-20)21-18-10-32(11-19(18)21)17-4-2-3-16(9-17)15-5-7-26-8-6-15/h2-9,13-14,18-19,21H,10-12H2,1H3/t18-,19+,21?
InChIKeyZZJVCNLMLHLBLE-PMSBKCLSSA-N
MW466.51 g/mol
LogP2.47
Rot. Bonds5

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

7-methyl-1-[[3-[(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 153307148) has the molecular formula C25H22N8O2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 7-methyl-1-[[3-[(1R,5S)-3-(3-pyridin-4-ylphenyl)-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-[(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID153307148
Molecular FormulaC25H22N8O2
Molecular Weight466.51 g/mol
Exact Mass466.19
IUPAC Name7-methyl-1-[[3-[(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cccc(-c7ccncc7)c6)C[C@@H]45)no3)c(=O)c21
InChIInChI=1S/C25H22N8O2/c1-31-13-27-24-22(31)25(34)33(14-28-24)12-20-29-23(30-35-20)21-18-10-32(11-19(18)21)17-4-2-3-16(9-17)15-5-7-26-8-6-15/h2-9,13-14,18-19,21H,10-12H2,1H3/t18-,19+,21?
InChIKeyZZJVCNLMLHLBLE-PMSBKCLSSA-N
XLogP2.47
TPSA107.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-methyl-1-[[3-[(1R,5S)-3-(3-pyridin-4-ylphenyl)-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-[(1R,5S)-3-(3-pyridin-4-ylphenyl)-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-[(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 153307148) is 7-methyl-1-[[3-[(1R,5S)-3-(3-pyridin-4-ylphenyl)-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-[(1R,5S)-3-(3-pyridin-4-ylphenyl)-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-[(1R,5S)-3-(3-pyridin-4-ylphenyl)-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(c6cccc(-c7ccncc7)c6)C[C@@H]45)no3)c(=O)c21.
What is the InChIKey of 7-methyl-1-[[3-[(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is ZZJVCNLMLHLBLE-PMSBKCLSSA-N. The full InChI is InChI=1S/C25H22N8O2/c1-31-13-27-24-22(31)25(34)33(14-28-24)12-20-29-23(30-35-20)21-18-10-32(11-19(18)21)17-4-2-3-16(9-17)15-5-7-26-8-6-15/h2-9,13-14,18-19,21H,10-12H2,1H3/t18-,19+,21?.
What are the key properties of 7-methyl-1-[[3-[(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
7-methyl-1-[[3-[(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 466.51 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[[3-[(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 153307148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).