9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine

C29H28N6O3S — CID 54554604

IUPAC9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine
SMILESCCCc1nc2c(C)nc(C)nc2n1Cc1ccc(-c2ccncc2N(C(=O)c2ccccc2)S(=O)O)cc1
InChIInChI=1S/C29H28N6O3S/c1-4-8-26-33-27-19(2)31-20(3)32-28(27)34(26)18-21-11-13-22(14-12-21)24-15-16-30-17-25(24)35(39(37)38)29(36)23-9-6-5-7-10-23/h5-7,9-17H,4,8,18H2,1-3H3,(H,37,38)
InChIKeyJXTQOFVIUPXPOB-UHFFFAOYSA-N
MW540.65 g/mol
LogP5.29
Rot. Bonds8

About 9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine

9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine (PubChem CID 54554604) has the molecular formula C29H28N6O3S and a molecular weight of 540.65 g/mol. Its IUPAC name is 9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine.

Molecular Properties

Compound Name9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine
PubChem CID54554604
Molecular FormulaC29H28N6O3S
Molecular Weight540.65 g/mol
Exact Mass540.19
IUPAC Name9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine
SMILESCCCc1nc2c(C)nc(C)nc2n1Cc1ccc(-c2ccncc2N(C(=O)c2ccccc2)S(=O)O)cc1
InChIInChI=1S/C29H28N6O3S/c1-4-8-26-33-27-19(2)31-20(3)32-28(27)34(26)18-21-11-13-22(14-12-21)24-15-16-30-17-25(24)35(39(37)38)29(36)23-9-6-5-7-10-23/h5-7,9-17H,4,8,18H2,1-3H3,(H,37,38)
InChIKeyJXTQOFVIUPXPOB-UHFFFAOYSA-N
XLogP5.29
TPSA114.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
CID 21470210
3-[[4-[2-[benzoyl(sulfino)amino]thiophen-3-yl]phenyl]methyl]-2-ethyl-5,7-dimethylimidazo[4,5-b]pyridine
CID 54240613
1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2,6-dibutyl-4-methylpyrrolo[2,3-b]pyridine
CID 54499907
1-[[4-[3-[benzoyl(sulfino)amino]thiophen-2-yl]phenyl]methyl]-2-butyl-4-chloro-5-(hydroxymethyl)imidazole
CID 54248895
4-[4-[(4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]pyridine-3-carbonitrile
CID 19889372
7-(4-methylphenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
CID 154422744
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
3-[[4-[2-[(2-aminoacetyl)sulfamoyl]phenyl]phenyl]methyl]-7-methyl-2-propylbenzimidazole-5-carboxylic acid
CID 68723845
7-methyl-3-[[4-(2-nitrophenyl)phenyl]methyl]-2-propylimidazo[4,5-b]pyridine
CID 131717247
1-[[4-[2-[benzoyl(sulfino)amino]phenyl]phenyl]methyl]-2-cyclopropyl-6-ethoxycarbonyl-4-methylpyrrolo[2,3-b]pyridine
CID 54392952
1-[4-[(5,7-dimethyl-2-propylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-methylideneindene-2-carboxylic acid
CID 11975313
7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 68722341

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine?
The IUPAC name of 9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine (CID 54554604) is 9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine.
What is the SMILES notation for 9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine?
The canonical SMILES for 9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine is CCCc1nc2c(C)nc(C)nc2n1Cc1ccc(-c2ccncc2N(C(=O)c2ccccc2)S(=O)O)cc1.
What is the InChIKey of 9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine?
The InChIKey is JXTQOFVIUPXPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O3S/c1-4-8-26-33-27-19(2)31-20(3)32-28(27)34(26)18-21-11-13-22(14-12-21)24-15-16-30-17-25(24)35(39(37)38)29(36)23-9-6-5-7-10-23/h5-7,9-17H,4,8,18H2,1-3H3,(H,37,38).
What are the key properties of 9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine?
9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine has a molecular weight of 540.65 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-[3-[benzoyl(sulfino)amino]-4-pyridinyl]phenyl]methyl]-2,6-dimethyl-8-propylpurine is sourced from PubChem (CID 54554604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).