N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfinamide

C30H29FN6O5S — CID 142934014

IUPACN-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfinamide
SMILESCCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)c4cc([N+](=O)[O-])ccc4C)cc3)nc21
InChIInChI=1S/C30H29FN6O5S/c1-3-4-15-35-28-27(29(38)36(30(35)39)18-21-7-5-6-8-24(21)31)32-26(33-28)16-20-10-12-22(13-11-20)34-43(42)25-17-23(37(40)41)14-9-19(25)2/h5-14,17,34H,3-4,15-16,18H2,1-2H3,(H,32,33)
InChIKeyOGIVNHADGINAFP-UHFFFAOYSA-N
MW604.66 g/mol
LogP4.82
Rot. Bonds11

About N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfinamide

N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfinamide (PubChem CID 142934014) has the molecular formula C30H29FN6O5S and a molecular weight of 604.66 g/mol. Its IUPAC name is N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfinamide.

Molecular Properties

Compound NameN-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfinamide
PubChem CID142934014
Molecular FormulaC30H29FN6O5S
Molecular Weight604.66 g/mol
Exact Mass604.19
IUPAC NameN-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfinamide
SMILESCCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)c4cc([N+](=O)[O-])ccc4C)cc3)nc21
InChIInChI=1S/C30H29FN6O5S/c1-3-4-15-35-28-27(29(38)36(30(35)39)18-21-7-5-6-8-24(21)31)32-26(33-28)16-20-10-12-22(13-11-20)34-43(42)25-17-23(37(40)41)14-9-19(25)2/h5-14,17,34H,3-4,15-16,18H2,1-2H3,(H,32,33)
InChIKeyOGIVNHADGINAFP-UHFFFAOYSA-N
XLogP4.82
TPSA144.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.66
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 11764587
8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 69115638
4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid
CID 10074423
3-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-chloro-6-methylbenzenesulfonamide
CID 69115258
methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate
CID 11755954
methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate
CID 10077689
8-benzyl-3-[2-(3-nitrophenyl)ethyl]-1-propyl-7H-purine-2,6-dione
CID 18449559
N'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide
CID 87940039
5-chloro-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 10258200
trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate
CID 142841378
8-[(3-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione
CID 69115150
3-[2-(4-nitrophenyl)ethyl]-1-propyl-8-(thiophen-2-ylmethyl)-7H-purine-2,6-dione
CID 18449502

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfinamide?
The IUPAC name of N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfinamide (CID 142934014) is N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfinamide.
What is the SMILES notation for N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfinamide?
The canonical SMILES for N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfinamide is CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NS(=O)c4cc([N+](=O)[O-])ccc4C)cc3)nc21.
What is the InChIKey of N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfinamide?
The InChIKey is OGIVNHADGINAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN6O5S/c1-3-4-15-35-28-27(29(38)36(30(35)39)18-21-7-5-6-8-24(21)31)32-26(33-28)16-20-10-12-22(13-11-20)34-43(42)25-17-23(37(40)41)14-9-19(25)2/h5-14,17,34H,3-4,15-16,18H2,1-2H3,(H,32,33).
What are the key properties of N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfinamide?
N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfinamide has a molecular weight of 604.66 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfinamide is sourced from PubChem (CID 142934014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).