3-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole

C17H21F2N7O — CID 86765031

IUPAC3-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole
SMILESCc1nonc1Cn1cnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C17H21F2N7O/c1-10-11(24-27-23-10)7-26-9-20-12-13(25-6-5-17(18,19)8-25)21-15(16(2,3)4)22-14(12)26/h9H,5-8H2,1-4H3
InChIKeyOATFTHJWHJTOIA-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.71
Rot. Bonds3

About 3-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole

3-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole (PubChem CID 86765031) has the molecular formula C17H21F2N7O and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole
PubChem CID86765031
Molecular FormulaC17H21F2N7O
Molecular Weight377.40 g/mol
Exact Mass377.18
IUPAC Name3-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole
SMILESCc1nonc1Cn1cnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C17H21F2N7O/c1-10-11(24-27-23-10)7-26-9-20-12-13(25-6-5-17(18,19)8-25)21-15(16(2,3)4)22-14(12)26/h9H,5-8H2,1-4H3
InChIKeyOATFTHJWHJTOIA-UHFFFAOYSA-N
XLogP2.71
TPSA85.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole?
The IUPAC name of 3-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole (CID 86765031) is 3-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole.
What is the SMILES notation for 3-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole?
The canonical SMILES for 3-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole is Cc1nonc1Cn1cnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21.
What is the InChIKey of 3-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole?
The InChIKey is OATFTHJWHJTOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2N7O/c1-10-11(24-27-23-10)7-26-9-20-12-13(25-6-5-17(18,19)8-25)21-15(16(2,3)4)22-14(12)26/h9H,5-8H2,1-4H3.
What are the key properties of 3-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole?
3-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole has a molecular weight of 377.40 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole is sourced from PubChem (CID 86765031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).