9-(azetidin-3-yl)-7-tert-butyl-2-(4-fluoroanilino)purin-8-one

C18H21FN6O — CID 90358834

IUPAC9-(azetidin-3-yl)-7-tert-butyl-2-(4-fluoroanilino)purin-8-one
SMILESCC(C)(C)n1c(=O)n(C2CNC2)c2nc(Nc3ccc(F)cc3)ncc21
InChIInChI=1S/C18H21FN6O/c1-18(2,3)25-14-10-21-16(22-12-6-4-11(19)5-7-12)23-15(14)24(17(25)26)13-8-20-9-13/h4-7,10,13,20H,8-9H2,1-3H3,(H,21,22,23)
InChIKeyKXCRJVOPCOXINB-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.38
Rot. Bonds3

About 9-(azetidin-3-yl)-7-tert-butyl-2-(4-fluoroanilino)purin-8-one

9-(azetidin-3-yl)-7-tert-butyl-2-(4-fluoroanilino)purin-8-one (PubChem CID 90358834) has the molecular formula C18H21FN6O and a molecular weight of 356.41 g/mol. Its IUPAC name is 9-(azetidin-3-yl)-7-tert-butyl-2-(4-fluoroanilino)purin-8-one.

Molecular Properties

Compound Name9-(azetidin-3-yl)-7-tert-butyl-2-(4-fluoroanilino)purin-8-one
PubChem CID90358834
Molecular FormulaC18H21FN6O
Molecular Weight356.41 g/mol
Exact Mass356.18
IUPAC Name9-(azetidin-3-yl)-7-tert-butyl-2-(4-fluoroanilino)purin-8-one
SMILESCC(C)(C)n1c(=O)n(C2CNC2)c2nc(Nc3ccc(F)cc3)ncc21
InChIInChI=1S/C18H21FN6O/c1-18(2,3)25-14-10-21-16(22-12-6-4-11(19)5-7-12)23-15(14)24(17(25)26)13-8-20-9-13/h4-7,10,13,20H,8-9H2,1-3H3,(H,21,22,23)
InChIKeyKXCRJVOPCOXINB-UHFFFAOYSA-N
XLogP2.38
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(azetidin-3-yl)-7-tert-butyl-2-(4-fluoroanilino)purin-8-one?
The IUPAC name of 9-(azetidin-3-yl)-7-tert-butyl-2-(4-fluoroanilino)purin-8-one (CID 90358834) is 9-(azetidin-3-yl)-7-tert-butyl-2-(4-fluoroanilino)purin-8-one.
What is the SMILES notation for 9-(azetidin-3-yl)-7-tert-butyl-2-(4-fluoroanilino)purin-8-one?
The canonical SMILES for 9-(azetidin-3-yl)-7-tert-butyl-2-(4-fluoroanilino)purin-8-one is CC(C)(C)n1c(=O)n(C2CNC2)c2nc(Nc3ccc(F)cc3)ncc21.
What is the InChIKey of 9-(azetidin-3-yl)-7-tert-butyl-2-(4-fluoroanilino)purin-8-one?
The InChIKey is KXCRJVOPCOXINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O/c1-18(2,3)25-14-10-21-16(22-12-6-4-11(19)5-7-12)23-15(14)24(17(25)26)13-8-20-9-13/h4-7,10,13,20H,8-9H2,1-3H3,(H,21,22,23).
What are the key properties of 9-(azetidin-3-yl)-7-tert-butyl-2-(4-fluoroanilino)purin-8-one?
9-(azetidin-3-yl)-7-tert-butyl-2-(4-fluoroanilino)purin-8-one has a molecular weight of 356.41 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(azetidin-3-yl)-7-tert-butyl-2-(4-fluoroanilino)purin-8-one is sourced from PubChem (CID 90358834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).