N-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide

C21H20N6O3S — CID 67996775

IUPACN-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(NC(C)=O)cc4)c23)c1
InChIInChI=1S/C21H20N6O3S/c1-13(28)26-15-8-6-14(7-9-15)18-11-23-20-19(18)21(25-12-24-20)27-16-4-3-5-17(10-16)31(29,30)22-2/h3-12,22H,1-2H3,(H,26,28)(H2,23,24,25,27)
InChIKeyYRALSGUSDHIALI-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.23
Rot. Bonds6

About N-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide

N-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide (PubChem CID 67996775) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is N-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide
PubChem CID67996775
Molecular FormulaC21H20N6O3S
Molecular Weight436.50 g/mol
Exact Mass436.13
IUPAC NameN-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide
SMILESCNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(NC(C)=O)cc4)c23)c1
InChIInChI=1S/C21H20N6O3S/c1-13(28)26-15-8-6-14(7-9-15)18-11-23-20-19(18)21(25-12-24-20)27-16-4-3-5-17(10-16)31(29,30)22-2/h3-12,22H,1-2H3,(H,26,28)(H2,23,24,25,27)
InChIKeyYRALSGUSDHIALI-UHFFFAOYSA-N
XLogP3.23
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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
3-[[4-(4-acetylanilino)-1,3,5-triazin-2-yl]amino]-N-methylbenzenesulfonamide
CID 53340100
N-methyl-3-[[6-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzenesulfonamide
CID 70649129
5-(4-chlorophenyl)-N-(3-ethynylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 18473286
N-(4-fluorophenyl)-5-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 10614457
N-[3-[[5-(naphthalene-1-carbonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 58327718
1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 58327711
N-[3-[[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011857
N-methyl-3-[[6-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 53330722
3-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 71138697
N-[3-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 21011861

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide (CID 67996775) is N-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide is CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]cc(-c4ccc(NC(C)=O)cc4)c23)c1.
What is the InChIKey of N-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide?
The InChIKey is YRALSGUSDHIALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-13(28)26-15-8-6-14(7-9-15)18-11-23-20-19(18)21(25-12-24-20)27-16-4-3-5-17(10-16)31(29,30)22-2/h3-12,22H,1-2H3,(H,26,28)(H2,23,24,25,27).
What are the key properties of N-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide?
N-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 436.50 g/mol, XLogP of 3.23, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(methylsulfamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 67996775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).