N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide

C22H21ClFN5O3S — CID 170394818

IUPACN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide
SMILESCOCc1cc(C)cc(S(=O)(=O)Nc2cccc(-c3cn(C)c4ncnc(N)c34)c2F)c1Cl
InChIInChI=1S/C22H21ClFN5O3S/c1-12-7-13(10-32-3)19(23)17(8-12)33(30,31)28-16-6-4-5-14(20(16)24)15-9-29(2)22-18(15)21(25)26-11-27-22/h4-9,11,28H,10H2,1-3H3,(H2,25,26,27)
InChIKeyOBVBMCBBXSPQLH-UHFFFAOYSA-N
MW489.96 g/mol
LogP4.27
Rot. Bonds6

About N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide

N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide (PubChem CID 170394818) has the molecular formula C22H21ClFN5O3S and a molecular weight of 489.96 g/mol. Its IUPAC name is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide
PubChem CID170394818
Molecular FormulaC22H21ClFN5O3S
Molecular Weight489.96 g/mol
Exact Mass489.10
IUPAC NameN-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide
SMILESCOCc1cc(C)cc(S(=O)(=O)Nc2cccc(-c3cn(C)c4ncnc(N)c34)c2F)c1Cl
InChIInChI=1S/C22H21ClFN5O3S/c1-12-7-13(10-32-3)19(23)17(8-12)33(30,31)28-16-6-4-5-14(20(16)24)15-9-29(2)22-18(15)21(25)26-11-27-22/h4-9,11,28H,10H2,1-3H3,(H2,25,26,27)
InChIKeyOBVBMCBBXSPQLH-UHFFFAOYSA-N
XLogP4.27
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,4-difluoro-5-(hydroxymethyl)benzenesulfonamide
CID 172620845
N-[3-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-2-chloro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
CID 170394806
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2,5-difluorobenzenesulfonamide
CID 138707698
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-5-methylthiophene-2-sulfonamide
CID 138743502
5-[3-[[2,5-dichloro-3-(chloromethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 172620869
5-[3-[(5-bromo-6-chloro-3-pyridinyl)sulfonylmethyl]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 149136187
5-[3-[[2,5-dichloro-3-(methylaminomethyl)phenyl]sulfanylamino]-2-fluorophenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 172620870
1-chloro-2-methoxybenzene;5-[2-fluoro-3-(methylsulfanylamino)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 172620898
N-[3-[4-amino-7-(1-cyclopropylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorophenyl]-3-chloro-4-methoxybenzenesulfonamide
CID 138707677
3-amino-N-(3-chloro-2-fluorophenyl)-2,5-dimethylbenzenesulfonamide
CID 79885971
5-(4-amino-3-methylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 135198115
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-4-fluoro-2,3-dihydroindol-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 53469061

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide?
The IUPAC name of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide (CID 170394818) is N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide is COCc1cc(C)cc(S(=O)(=O)Nc2cccc(-c3cn(C)c4ncnc(N)c34)c2F)c1Cl.
What is the InChIKey of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide?
The InChIKey is OBVBMCBBXSPQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3S/c1-12-7-13(10-32-3)19(23)17(8-12)33(30,31)28-16-6-4-5-14(20(16)24)15-9-29(2)22-18(15)21(25)26-11-27-22/h4-9,11,28H,10H2,1-3H3,(H2,25,26,27).
What are the key properties of N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide?
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide has a molecular weight of 489.96 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-2-chloro-3-(methoxymethyl)-5-methylbenzenesulfonamide is sourced from PubChem (CID 170394818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).