2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane

C21H27FN6O2S — CID 176918940

IUPAC2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane
SMILESCCC.Cc1cc(C(N)=O)c(F)cc1Nc1ncc2c(n1)n(C1CCSC1)c(=O)n2C
InChIInChI=1S/C18H19FN6O2S.C3H8/c1-9-5-11(15(20)26)12(19)6-13(9)22-17-21-7-14-16(23-17)25(18(27)24(14)2)10-3-4-28-8-10;1-3-2/h5-7,10H,3-4,8H2,1-2H3,(H2,20,26)(H,21,22,23);3H2,1-2H3
InChIKeyUXXXARTVTXYWJJ-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.51
Rot. Bonds4

About 2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane

2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane (PubChem CID 176918940) has the molecular formula C21H27FN6O2S and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane.

Molecular Properties

Compound Name2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane
PubChem CID176918940
Molecular FormulaC21H27FN6O2S
Molecular Weight446.55 g/mol
Exact Mass446.19
IUPAC Name2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane
SMILESCCC.Cc1cc(C(N)=O)c(F)cc1Nc1ncc2c(n1)n(C1CCSC1)c(=O)n2C
InChIInChI=1S/C18H19FN6O2S.C3H8/c1-9-5-11(15(20)26)12(19)6-13(9)22-17-21-7-14-16(23-17)25(18(27)24(14)2)10-3-4-28-8-10;1-3-2/h5-7,10H,3-4,8H2,1-2H3,(H2,20,26)(H,21,22,23);3H2,1-2H3
InChIKeyUXXXARTVTXYWJJ-UHFFFAOYSA-N
XLogP3.51
TPSA107.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane?
The IUPAC name of 2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane (CID 176918940) is 2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane.
What is the SMILES notation for 2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane?
The canonical SMILES for 2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane is CCC.Cc1cc(C(N)=O)c(F)cc1Nc1ncc2c(n1)n(C1CCSC1)c(=O)n2C.
What is the InChIKey of 2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane?
The InChIKey is UXXXARTVTXYWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O2S.C3H8/c1-9-5-11(15(20)26)12(19)6-13(9)22-17-21-7-14-16(23-17)25(18(27)24(14)2)10-3-4-28-8-10;1-3-2/h5-7,10H,3-4,8H2,1-2H3,(H2,20,26)(H,21,22,23);3H2,1-2H3.
What are the key properties of 2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane?
2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane has a molecular weight of 446.55 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane is sourced from PubChem (CID 176918940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).