N-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide

C20H19N5O2S — CID 70649129

IUPACN-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccccc4C)cc23)c1
InChIInChI=1S/C20H19N5O2S/c1-13-6-3-4-9-16(13)18-11-17-19(22-12-23-20(17)25-18)24-14-7-5-8-15(10-14)28(26,27)21-2/h3-12,21H,1-2H3,(H2,22,23,24,25)
InChIKeyQVQALZRFHOCGOG-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.59
Rot. Bonds5

About N-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide

N-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 70649129) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID70649129
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC NameN-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccccc4C)cc23)c1
InChIInChI=1S/C20H19N5O2S/c1-13-6-3-4-9-16(13)18-11-17-19(22-12-23-20(17)25-18)24-14-7-5-8-15(10-14)28(26,27)21-2/h3-12,21H,1-2H3,(H2,22,23,24,25)
InChIKeyQVQALZRFHOCGOG-UHFFFAOYSA-N
XLogP3.59
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

3-[(6-chloro-9H-pyrimido[4,5-b]indol-4-yl)amino]-N-methylbenzenesulfonamide
CID 52912194
N-methyl-3-(4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-3-ylamino)benzenesulfonamide
CID 52934521
N-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide
CID 67996775
N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330722
3-[[6-[3-(methanesulfonamido)anilino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67345642
4-(dimethylamino)-N-methyl-3-[[6-[3-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 54675501
N-methyl-3-[[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 91531044
3-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 71138697
N-(3-chlorophenyl)-6-[4-(ethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 23282737
ethane;6-(3-methoxyphenyl)-N-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 143080945
N-methyl-3-(methylamino)benzenesulfonamide
CID 63089854
ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 23282776

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide (CID 70649129) is N-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]c(-c4ccccc4C)cc23)c1.
What is the InChIKey of N-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is QVQALZRFHOCGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-13-6-3-4-9-16(13)18-11-17-19(22-12-23-20(17)25-18)24-14-7-5-8-15(10-14)28(26,27)21-2/h3-12,21H,1-2H3,(H2,22,23,24,25).
What are the key properties of N-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide?
N-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 393.47 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 70649129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).