N'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide

C21H19FN6O5S — CID 3153532

IUPACN'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide
SMILESCn1c(=O)c2c(nc(SCC(=O)NNC(=O)c3ccco3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C21H19FN6O5S/c1-26-17-16(19(31)27(2)21(26)32)28(10-12-5-7-13(22)8-6-12)20(23-17)34-11-15(29)24-25-18(30)14-4-3-9-33-14/h3-9H,10-11H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyIQJUGMCVQOGHMI-UHFFFAOYSA-N
MW486.49 g/mol
LogP0.77
Rot. Bonds6

About N'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide

N'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide (PubChem CID 3153532) has the molecular formula C21H19FN6O5S and a molecular weight of 486.49 g/mol. Its IUPAC name is N'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide
PubChem CID3153532
Molecular FormulaC21H19FN6O5S
Molecular Weight486.49 g/mol
Exact Mass486.11
IUPAC NameN'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide
SMILESCn1c(=O)c2c(nc(SCC(=O)NNC(=O)c3ccco3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C21H19FN6O5S/c1-26-17-16(19(31)27(2)21(26)32)28(10-12-5-7-13(22)8-6-12)20(23-17)34-11-15(29)24-25-18(30)14-4-3-9-33-14/h3-9H,10-11H2,1-2H3,(H,24,29)(H,25,30)
InChIKeyIQJUGMCVQOGHMI-UHFFFAOYSA-N
XLogP0.77
TPSA133.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.49
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-methylacetamide
CID 1173891
2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 1373830
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-oxopropylsulfanyl)purine-2,6-dione
CID 1164048
N-benzyl-2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 1173816
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 988289
8-[(2S)-2,3-dihydroxypropyl]sulfanyl-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 41476147
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-morpholin-4-yl-2-oxoethyl)sulfanylpurine-2,6-dione
CID 1083160
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 978604
7-[(3-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 1016149
1-[[2-(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]amino]-3-(4-fluorophenyl)thiourea
CID 164885621
7-[(4-fluorophenyl)methyl]-8-(furan-2-ylmethoxy)-1,3-dimethylpurine-2,6-dione
CID 3843512
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 3188079

Frequently Asked Questions

What is the IUPAC name of N'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide?
The IUPAC name of N'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide (CID 3153532) is N'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide?
The canonical SMILES for N'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide is Cn1c(=O)c2c(nc(SCC(=O)NNC(=O)c3ccco3)n2Cc2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of N'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide?
The InChIKey is IQJUGMCVQOGHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O5S/c1-26-17-16(19(31)27(2)21(26)32)28(10-12-5-7-13(22)8-6-12)20(23-17)34-11-15(29)24-25-18(30)14-4-3-9-33-14/h3-9H,10-11H2,1-2H3,(H,24,29)(H,25,30).
What are the key properties of N'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide?
N'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide has a molecular weight of 486.49 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[7-[(4-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylacetyl]furan-2-carbohydrazide is sourced from PubChem (CID 3153532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).