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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Related Compounds

2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane
CID 176918891
4-[[9-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-5-yl]-7-methyl-8-oxopurin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 156889771
2-fluoro-4-[[9-(5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl)-7-methyl-8-oxopurin-2-yl]amino]-5-methylbenzamide
CID 166802523
3,5-dimethyl-6-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,3-benzoxazol-2-one;propane
CID 176918889
2,6-dimethyl-5-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]-1,2-benzoxazol-3-one;propane
CID 176918981
cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide
CID 178015286
7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]-9-[(3S)-thiolan-3-yl]purin-8-one;propane
CID 176918948
4-[[7-ethyl-8-oxo-9-(oxolan-3-yl)purin-2-yl]amino]-2-fluoro-5-methylbenzamide
CID 166802275
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
ethane;methyl 2-fluoro-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzoate
CID 178120200
2-fluoro-5-methyl-4-[[9-(oxan-4-yl)-8-oxo-7-propan-2-ylpurin-2-yl]amino]benzamide
CID 156889700
4-[[7-ethyl-8-(oxan-4-yl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]-2-fluoro-5-methylbenzamide
CID 177344173

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).