4-(dimethylamino)-N-methyl-3-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzenesulfonamide

C16H20N6O2S — CID 127052416

IUPAC4-(dimethylamino)-N-methyl-3-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccn(C)c23)c1
InChIInChI=1S/C16H20N6O2S/c1-17-25(23,24)11-5-6-14(21(2)3)13(9-11)20-16-15-12(18-10-19-16)7-8-22(15)4/h5-10,17H,1-4H3,(H,18,19,20)
InChIKeyNYCXATWLUSZHMH-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.69
Rot. Bonds5

About 4-(dimethylamino)-N-methyl-3-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzenesulfonamide

4-(dimethylamino)-N-methyl-3-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzenesulfonamide (PubChem CID 127052416) has the molecular formula C16H20N6O2S and a molecular weight of 360.44 g/mol. Its IUPAC name is 4-(dimethylamino)-N-methyl-3-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-methyl-3-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzenesulfonamide
PubChem CID127052416
Molecular FormulaC16H20N6O2S
Molecular Weight360.44 g/mol
Exact Mass360.14
IUPAC Name4-(dimethylamino)-N-methyl-3-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccn(C)c23)c1
InChIInChI=1S/C16H20N6O2S/c1-17-25(23,24)11-5-6-14(21(2)3)13(9-11)20-16-15-12(18-10-19-16)7-8-22(15)4/h5-10,17H,1-4H3,(H,18,19,20)
InChIKeyNYCXATWLUSZHMH-UHFFFAOYSA-N
XLogP1.69
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-(dimethylamino)-N-methyl-3-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzenesulfonamide with MolForge

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Related Compounds

Pf-05212377
CID 46203710
4-(2-Methyl-1-(1-methylethyl)-1H-imidazol-5-yl)-N-(4-(methylsulfonyl)phenyl)-2-pyrimidinamine
CID 16747683
DB-02197
CID 5288527
N-(2-Methoxyethyl)-4-((4-(2-methyl-1-(1-methylethyl)-1H-imidazol-5-YL)pyrimidin-2-YL)amino)benzenesulfonamide
CID 24963033
Sulfonamide deriv. 3c
CID 6539026
N-(2-(dimethylamino)ethyl)-4-((4-(imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-yl)amino)benzene-1-sulfonamide
CID 6539027
Imidazo[1,2-b]pyridazine deriv. 2b
CID 6539038
4-((4-(1-Cyclopropyl-2-methyl-1H-imidazol-5-YL)pyrimidin-2-YL)amino)-N-methylbenzenesulfonamide
CID 24901723
2-[4-(N-(3-Dimethylaminopropyl)sulphamoyl)anilino]-
CID 5288595
4-[(4-{2-Methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzene-1-sulfonamide
CID 6539011
Sulfonamide deriv. 3a
CID 6539024
Sulfonamide deriv. 3b
CID 6539025

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-methyl-3-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzenesulfonamide?
The IUPAC name of 4-(dimethylamino)-N-methyl-3-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzenesulfonamide (CID 127052416) is 4-(dimethylamino)-N-methyl-3-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-(dimethylamino)-N-methyl-3-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-(dimethylamino)-N-methyl-3-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzenesulfonamide is CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3ccn(C)c23)c1.
What is the InChIKey of 4-(dimethylamino)-N-methyl-3-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzenesulfonamide?
The InChIKey is NYCXATWLUSZHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2S/c1-17-25(23,24)11-5-6-14(21(2)3)13(9-11)20-16-15-12(18-10-19-16)7-8-22(15)4/h5-10,17H,1-4H3,(H,18,19,20).
What are the key properties of 4-(dimethylamino)-N-methyl-3-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzenesulfonamide?
4-(dimethylamino)-N-methyl-3-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzenesulfonamide has a molecular weight of 360.44 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-methyl-3-[(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzenesulfonamide is sourced from PubChem (CID 127052416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).