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

C22H21N9O2 — CID 142422763

IUPAC7-methyl-1-[[3-[3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4C5CN(c6ccc7c(cnn7C)c6)CC54)no3)c(=O)c21
InChIInChI=1S/C22H21N9O2/c1-28-10-23-21-19(28)22(32)31(11-24-21)9-17-26-20(27-33-17)18-14-7-30(8-15(14)18)13-3-4-16-12(5-13)6-25-29(16)2/h3-6,10-11,14-15,18H,7-9H2,1-2H3
InChIKeyUYKCJYVCQPMHNT-UHFFFAOYSA-N
MW443.47 g/mol
LogP1.30
Rot. Bonds4

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

7-methyl-1-[[3-[3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (PubChem CID 142422763) has the molecular formula C22H21N9O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 7-methyl-1-[[3-[3-(1-methylindazol-5-yl)-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-[3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
PubChem CID142422763
Molecular FormulaC22H21N9O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Name7-methyl-1-[[3-[3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4C5CN(c6ccc7c(cnn7C)c6)CC54)no3)c(=O)c21
InChIInChI=1S/C22H21N9O2/c1-28-10-23-21-19(28)22(32)31(11-24-21)9-17-26-20(27-33-17)18-14-7-30(8-15(14)18)13-3-4-16-12(5-13)6-25-29(16)2/h3-6,10-11,14-15,18H,7-9H2,1-2H3
InChIKeyUYKCJYVCQPMHNT-UHFFFAOYSA-N
XLogP1.30
TPSA112.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 7-methyl-1-[[3-[3-(1-methylindazol-5-yl)-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-[3-(1-methylindazol-5-yl)-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-[3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one (CID 142422763) is 7-methyl-1-[[3-[3-(1-methylindazol-5-yl)-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-[3-(1-methylindazol-5-yl)-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-[3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is Cn1cnc2ncn(Cc3nc(C4C5CN(c6ccc7c(cnn7C)c6)CC54)no3)c(=O)c21.
What is the InChIKey of 7-methyl-1-[[3-[3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
The InChIKey is UYKCJYVCQPMHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N9O2/c1-28-10-23-21-19(28)22(32)31(11-24-21)9-17-26-20(27-33-17)18-14-7-30(8-15(14)18)13-3-4-16-12(5-13)6-25-29(16)2/h3-6,10-11,14-15,18H,7-9H2,1-2H3.
What are the key properties of 7-methyl-1-[[3-[3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one?
7-methyl-1-[[3-[3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one has a molecular weight of 443.47 g/mol, XLogP of 1.30, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[[3-[3-(1-methylindazol-5-yl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]purin-6-one is sourced from PubChem (CID 142422763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).