9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one

C17H16FN7OS — CID 177194094

IUPAC9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one
SMILESC=C(CCF)n1c(=O)n(C)c2cnc(Nc3cc4nsnc4cc3C)nc21
InChIInChI=1S/C17H16FN7OS/c1-9-6-12-13(23-27-22-12)7-11(9)20-16-19-8-14-15(21-16)25(10(2)4-5-18)17(26)24(14)3/h6-8H,2,4-5H2,1,3H3,(H,19,20,21)
InChIKeyBGZVKKSGUDQZHW-UHFFFAOYSA-N
MW385.43 g/mol
LogP3.02
Rot. Bonds5

About 9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one

9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one (PubChem CID 177194094) has the molecular formula C17H16FN7OS and a molecular weight of 385.43 g/mol. Its IUPAC name is 9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one.

Molecular Properties

Compound Name9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one
PubChem CID177194094
Molecular FormulaC17H16FN7OS
Molecular Weight385.43 g/mol
Exact Mass385.11
IUPAC Name9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one
SMILESC=C(CCF)n1c(=O)n(C)c2cnc(Nc3cc4nsnc4cc3C)nc21
InChIInChI=1S/C17H16FN7OS/c1-9-6-12-13(23-27-22-12)7-11(9)20-16-19-8-14-15(21-16)25(10(2)4-5-18)17(26)24(14)3/h6-8H,2,4-5H2,1,3H3,(H,19,20,21)
InChIKeyBGZVKKSGUDQZHW-UHFFFAOYSA-N
XLogP3.02
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]-9-(oxan-4-yl)purine-8-thione
CID 164903224
2-methylidene-4-[7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]-8-oxopurin-9-yl]butanenitrile
CID 176919084
9-[(3S)-3-fluoro-1-bicyclo[2.1.1]hexanyl]-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
CID 176919108
9-(1,1-dimethylthiepan-4-yl)-7-methyl-2-[(7-methylquinoxalin-6-yl)amino]purin-8-one
CID 176919004
9-(4-hydroxy-4-methylcyclohexyl)-7-methyl-2-[(7-methylquinolin-6-yl)amino]purin-8-one
CID 159157917
cyclohexanol;4-[(7,9-dimethyl-8-oxopurin-2-yl)amino]-2-fluoro-5-methylbenzamide
CID 178015286
2-(4,5-difluoro-2-methylanilino)-7-methyl-9-(thiolan-3-yl)purin-8-one;propane
CID 176918891
2-fluoro-5-methyl-4-[[7-methyl-8-oxo-9-(thiolan-3-yl)purin-2-yl]amino]benzamide;propane
CID 176918940
7-methyl-2-[(7-methylquinolin-6-yl)amino]-9-piperidin-4-ylpurin-8-one
CID 146275593
2-hydroxy-5-methyl-4-[[7-methyl-9-(oxan-4-yl)-8-oxopurin-2-yl]amino]benzamide
CID 156889796
9-(4-ethylcyclohexyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]purin-8-one
CID 176919124
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

Frequently Asked Questions

What is the IUPAC name of 9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one?
The IUPAC name of 9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one (CID 177194094) is 9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one.
What is the SMILES notation for 9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one?
The canonical SMILES for 9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one is C=C(CCF)n1c(=O)n(C)c2cnc(Nc3cc4nsnc4cc3C)nc21.
What is the InChIKey of 9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one?
The InChIKey is BGZVKKSGUDQZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN7OS/c1-9-6-12-13(23-27-22-12)7-11(9)20-16-19-8-14-15(21-16)25(10(2)4-5-18)17(26)24(14)3/h6-8H,2,4-5H2,1,3H3,(H,19,20,21).
What are the key properties of 9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one?
9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one has a molecular weight of 385.43 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-fluorobut-1-en-2-yl)-7-methyl-2-[(6-methyl-2,1,3-benzothiadiazol-5-yl)amino]purin-8-one is sourced from PubChem (CID 177194094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).