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

C25H24N8O2 — CID 142421580

IUPAC7-methyl-1-(1,2,4-oxadiazol-5-ylmethyl)purin-6-one;(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane
SMILESCn1cnc2ncn(Cc3ncno3)c(=O)c21.c1cc(-c2ccncc2)cc(N2C[C@H]3C[C@H]3C2)c1
InChIInChI=1S/C16H16N2.C9H8N6O2/c1-2-13(12-4-6-17-7-5-12)9-16(3-1)18-10-14-8-15(14)11-18;1-14-4-11-8-7(14)9(16)15(5-12-8)2-6-10-3-13-17-6/h1-7,9,14-15H,8,10-11H2;3-5H,2H2,1H3/t14-,15+;
InChIKeyDZKSOKMCBVKMLF-KBGJBQQCSA-N
MW468.52 g/mol
LogP2.77
Rot. Bonds4

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

7-methyl-1-(1,2,4-oxadiazol-5-ylmethyl)purin-6-one;(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 142421580) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 7-methyl-1-(1,2,4-oxadiazol-5-ylmethyl)purin-6-one;(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name7-methyl-1-(1,2,4-oxadiazol-5-ylmethyl)purin-6-one;(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane
PubChem CID142421580
Molecular FormulaC25H24N8O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC Name7-methyl-1-(1,2,4-oxadiazol-5-ylmethyl)purin-6-one;(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane
SMILESCn1cnc2ncn(Cc3ncno3)c(=O)c21.c1cc(-c2ccncc2)cc(N2C[C@H]3C[C@H]3C2)c1
InChIInChI=1S/C16H16N2.C9H8N6O2/c1-2-13(12-4-6-17-7-5-12)9-16(3-1)18-10-14-8-15(14)11-18;1-14-4-11-8-7(14)9(16)15(5-12-8)2-6-10-3-13-17-6/h1-7,9,14-15H,8,10-11H2;3-5H,2H2,1H3/t14-,15+;
InChIKeyDZKSOKMCBVKMLF-KBGJBQQCSA-N
XLogP2.77
TPSA107.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 7-methyl-1-(1,2,4-oxadiazol-5-ylmethyl)purin-6-one;(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-(1,2,4-oxadiazol-5-ylmethyl)purin-6-one;(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 7-methyl-1-(1,2,4-oxadiazol-5-ylmethyl)purin-6-one;(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane (CID 142421580) is 7-methyl-1-(1,2,4-oxadiazol-5-ylmethyl)purin-6-one;(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 7-methyl-1-(1,2,4-oxadiazol-5-ylmethyl)purin-6-one;(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 7-methyl-1-(1,2,4-oxadiazol-5-ylmethyl)purin-6-one;(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane is Cn1cnc2ncn(Cc3ncno3)c(=O)c21.c1cc(-c2ccncc2)cc(N2C[C@H]3C[C@H]3C2)c1.
What is the InChIKey of 7-methyl-1-(1,2,4-oxadiazol-5-ylmethyl)purin-6-one;(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is DZKSOKMCBVKMLF-KBGJBQQCSA-N. The full InChI is InChI=1S/C16H16N2.C9H8N6O2/c1-2-13(12-4-6-17-7-5-12)9-16(3-1)18-10-14-8-15(14)11-18;1-14-4-11-8-7(14)9(16)15(5-12-8)2-6-10-3-13-17-6/h1-7,9,14-15H,8,10-11H2;3-5H,2H2,1H3/t14-,15+;.
What are the key properties of 7-methyl-1-(1,2,4-oxadiazol-5-ylmethyl)purin-6-one;(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane?
7-methyl-1-(1,2,4-oxadiazol-5-ylmethyl)purin-6-one;(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 468.52 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-(1,2,4-oxadiazol-5-ylmethyl)purin-6-one;(1R,5S)-3-(3-pyridin-4-ylphenyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 142421580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).