4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide

C20H18BrN7O2S — CID 91381662

IUPAC4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide
SMILESC=S(C)(=O)NC(=O)c1ccc(Nc2ncc(Br)c(Nc3ccc4nc[nH]c4c3)n2)cc1
InChIInChI=1S/C20H18BrN7O2S/c1-31(2,30)28-19(29)12-3-5-13(6-4-12)26-20-22-10-15(21)18(27-20)25-14-7-8-16-17(9-14)24-11-23-16/h3-11H,1H2,2H3,(H,23,24)(H,28,29,30)(H2,22,25,26,27)
InChIKeyUETBFUDYVZKRFT-UHFFFAOYSA-N
MW500.38 g/mol
LogP3.59
Rot. Bonds6

About 4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide

4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide (PubChem CID 91381662) has the molecular formula C20H18BrN7O2S and a molecular weight of 500.38 g/mol. Its IUPAC name is 4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide.

Molecular Properties

Compound Name4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide
PubChem CID91381662
Molecular FormulaC20H18BrN7O2S
Molecular Weight500.38 g/mol
Exact Mass499.04
IUPAC Name4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide
SMILESC=S(C)(=O)NC(=O)c1ccc(Nc2ncc(Br)c(Nc3ccc4nc[nH]c4c3)n2)cc1
InChIInChI=1S/C20H18BrN7O2S/c1-31(2,30)28-19(29)12-3-5-13(6-4-12)26-20-22-10-15(21)18(27-20)25-14-7-8-16-17(9-14)24-11-23-16/h3-11H,1H2,2H3,(H,23,24)(H,28,29,30)(H2,22,25,26,27)
InChIKeyUETBFUDYVZKRFT-UHFFFAOYSA-N
XLogP3.59
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.38
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]phenyl]-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea
CID 91466406
4-[[5-bromo-4-(4-methoxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 142898924
4-N-(3H-benzimidazol-5-yl)-5-chloro-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 164610376
N-[4-[4-(3H-benzimidazole-5-carbonylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide
CID 67686736
4-[[5-bromo-4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]benzoic acid;hydrochloride
CID 10411813
N-(3H-benzimidazol-5-yl)-4-(methylamino)benzamide
CID 115161081
N-(3H-benzimidazol-5-yl)-6-bromonaphthalene-2-carboxamide
CID 11617554
4-[2-(3H-benzimidazol-5-ylamino)-7-bromoquinazolin-8-yl]oxycyclohexan-1-ol
CID 122513583
N-[4-[[5-bromo-4-(4-chloroanilino)pyrimidin-2-yl]amino]-2-methylphenyl]methanesulfonamide
CID 142899026
2-N-(3H-benzimidazol-5-yl)-5-N-(2,4,6-trimethylphenyl)pyrimidine-2,5-diamine
CID 10269034
N-[4-[4-(dimethylamino)anilino]phenyl]-3H-benzimidazole-5-carboxamide
CID 67113871
2-[[5-bromo-2-(4-sulfamoylanilino)pyrimidin-4-yl]amino]-3-methylbutanoic acid
CID 68897781

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide?
The IUPAC name of 4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide (CID 91381662) is 4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide.
What is the SMILES notation for 4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide?
The canonical SMILES for 4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide is C=S(C)(=O)NC(=O)c1ccc(Nc2ncc(Br)c(Nc3ccc4nc[nH]c4c3)n2)cc1.
What is the InChIKey of 4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide?
The InChIKey is UETBFUDYVZKRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN7O2S/c1-31(2,30)28-19(29)12-3-5-13(6-4-12)26-20-22-10-15(21)18(27-20)25-14-7-8-16-17(9-14)24-11-23-16/h3-11H,1H2,2H3,(H,23,24)(H,28,29,30)(H2,22,25,26,27).
What are the key properties of 4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide?
4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide has a molecular weight of 500.38 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3H-benzimidazol-5-ylamino)-5-bromopyrimidin-2-yl]amino]-N-(methyl-methylidene-oxo-λ6-sulfanyl)benzamide is sourced from PubChem (CID 91381662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).