(4-aminophenyl)boronic acid;7-(benzenesulfonyl)-6-iodo-4-methylpyrrolo[2,3-d]pyrimidine;4-[7-(benzenesulfonyl)-4-methylpyrrolo[2,3-d]pyrimidin-6-yl]aniline

C38H34BIN8O6S2 — CID 158934756

IUPAC(4-aminophenyl)boronic acid;7-(benzenesulfonyl)-6-iodo-4-methylpyrrolo[2,3-d]pyrimidine;4-[7-(benzenesulfonyl)-4-methylpyrrolo[2,3-d]pyrimidin-6-yl]aniline
SMILESCc1ncnc2c1cc(-c1ccc(N)cc1)n2S(=O)(=O)c1ccccc1.Cc1ncnc2c1cc(I)n2S(=O)(=O)c1ccccc1.Nc1ccc(B(O)O)cc1
InChIInChI=1S/C19H16N4O2S.C13H10IN3O2S.C6H8BNO2/c1-13-17-11-18(14-7-9-15(20)10-8-14)23(19(17)22-12-21-13)26(24,25)16-5-3-2-4-6-16;1-9-11-7-12(14)17(13(11)16-8-15-9)20(18,19)10-5-3-2-4-6-10;8-6-3-1-5(2-4-6)7(9)10/h2-12H,20H2,1H3;2-8H,1H3;1-4,9-10H,8H2
InChIKeyJJMWOZMYGOOTLN-UHFFFAOYSA-N
MW900.59 g/mol
LogP4.76
Rot. Bonds6

About (4-aminophenyl)boronic acid;7-(benzenesulfonyl)-6-iodo-4-methylpyrrolo[2,3-d]pyrimidine;4-[7-(benzenesulfonyl)-4-methylpyrrolo[2,3-d]pyrimidin-6-yl]aniline

(4-aminophenyl)boronic acid;7-(benzenesulfonyl)-6-iodo-4-methylpyrrolo[2,3-d]pyrimidine;4-[7-(benzenesulfonyl)-4-methylpyrrolo[2,3-d]pyrimidin-6-yl]aniline (PubChem CID 158934756) has the molecular formula C38H34BIN8O6S2 and a molecular weight of 900.59 g/mol. Its IUPAC name is (4-aminophenyl)boronic acid;7-(benzenesulfonyl)-6-iodo-4-methylpyrrolo[2,3-d]pyrimidine;4-[7-(benzenesulfonyl)-4-methylpyrrolo[2,3-d]pyrimidin-6-yl]aniline.

Molecular Properties

Compound Name(4-aminophenyl)boronic acid;7-(benzenesulfonyl)-6-iodo-4-methylpyrrolo[2,3-d]pyrimidine;4-[7-(benzenesulfonyl)-4-methylpyrrolo[2,3-d]pyrimidin-6-yl]aniline
PubChem CID158934756
Molecular FormulaC38H34BIN8O6S2
Molecular Weight900.59 g/mol
Exact Mass900.12
IUPAC Name(4-aminophenyl)boronic acid;7-(benzenesulfonyl)-6-iodo-4-methylpyrrolo[2,3-d]pyrimidine;4-[7-(benzenesulfonyl)-4-methylpyrrolo[2,3-d]pyrimidin-6-yl]aniline
SMILESCc1ncnc2c1cc(-c1ccc(N)cc1)n2S(=O)(=O)c1ccccc1.Cc1ncnc2c1cc(I)n2S(=O)(=O)c1ccccc1.Nc1ccc(B(O)O)cc1
InChIInChI=1S/C19H16N4O2S.C13H10IN3O2S.C6H8BNO2/c1-13-17-11-18(14-7-9-15(20)10-8-14)23(19(17)22-12-21-13)26(24,25)16-5-3-2-4-6-16;1-9-11-7-12(14)17(13(11)16-8-15-9)20(18,19)10-5-3-2-4-6-10;8-6-3-1-5(2-4-6)7(9)10/h2-12H,20H2,1H3;2-8H,1H3;1-4,9-10H,8H2
InChIKeyJJMWOZMYGOOTLN-UHFFFAOYSA-N
XLogP4.76
TPSA222.20 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.59
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[4-[6-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide
CID 90114667
N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-4-methyl-benzenesulfonamide
CID 90114856
4-fluoro-N-[4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzenesulfonamide
CID 90114870
US11407757, Cpd 66
CID 149981530
4-[6-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-(p-tolyl)benzenesulfonamide
CID 90114828
4-ethyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
CID 90001897
4-methyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
CID 90114430
N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-propyl-benzenesulfonamide
CID 90114579
6-methyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]pyridine-3-sulfonamide
CID 90115009
N-[[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methyl]-1,1-diphenylmethanimine;3,3,3-trifluoro-1-[5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]propan-1-amine;hydrochloride
CID 157148453
1-(benzenesulfonyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-pyridin-3-ylindole;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]sulfonylaniline;4-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-(trifluoromethyl)indol-1-yl]sulfonylaniline
CID 157590009
4-butyl-N-[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]benzenesulfonamide
CID 90114815

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)boronic acid;7-(benzenesulfonyl)-6-iodo-4-methylpyrrolo[2,3-d]pyrimidine;4-[7-(benzenesulfonyl)-4-methylpyrrolo[2,3-d]pyrimidin-6-yl]aniline?
The IUPAC name of (4-aminophenyl)boronic acid;7-(benzenesulfonyl)-6-iodo-4-methylpyrrolo[2,3-d]pyrimidine;4-[7-(benzenesulfonyl)-4-methylpyrrolo[2,3-d]pyrimidin-6-yl]aniline (CID 158934756) is (4-aminophenyl)boronic acid;7-(benzenesulfonyl)-6-iodo-4-methylpyrrolo[2,3-d]pyrimidine;4-[7-(benzenesulfonyl)-4-methylpyrrolo[2,3-d]pyrimidin-6-yl]aniline.
What is the SMILES notation for (4-aminophenyl)boronic acid;7-(benzenesulfonyl)-6-iodo-4-methylpyrrolo[2,3-d]pyrimidine;4-[7-(benzenesulfonyl)-4-methylpyrrolo[2,3-d]pyrimidin-6-yl]aniline?
The canonical SMILES for (4-aminophenyl)boronic acid;7-(benzenesulfonyl)-6-iodo-4-methylpyrrolo[2,3-d]pyrimidine;4-[7-(benzenesulfonyl)-4-methylpyrrolo[2,3-d]pyrimidin-6-yl]aniline is Cc1ncnc2c1cc(-c1ccc(N)cc1)n2S(=O)(=O)c1ccccc1.Cc1ncnc2c1cc(I)n2S(=O)(=O)c1ccccc1.Nc1ccc(B(O)O)cc1.
What is the InChIKey of (4-aminophenyl)boronic acid;7-(benzenesulfonyl)-6-iodo-4-methylpyrrolo[2,3-d]pyrimidine;4-[7-(benzenesulfonyl)-4-methylpyrrolo[2,3-d]pyrimidin-6-yl]aniline?
The InChIKey is JJMWOZMYGOOTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2S.C13H10IN3O2S.C6H8BNO2/c1-13-17-11-18(14-7-9-15(20)10-8-14)23(19(17)22-12-21-13)26(24,25)16-5-3-2-4-6-16;1-9-11-7-12(14)17(13(11)16-8-15-9)20(18,19)10-5-3-2-4-6-10;8-6-3-1-5(2-4-6)7(9)10/h2-12H,20H2,1H3;2-8H,1H3;1-4,9-10H,8H2.
What are the key properties of (4-aminophenyl)boronic acid;7-(benzenesulfonyl)-6-iodo-4-methylpyrrolo[2,3-d]pyrimidine;4-[7-(benzenesulfonyl)-4-methylpyrrolo[2,3-d]pyrimidin-6-yl]aniline?
(4-aminophenyl)boronic acid;7-(benzenesulfonyl)-6-iodo-4-methylpyrrolo[2,3-d]pyrimidine;4-[7-(benzenesulfonyl)-4-methylpyrrolo[2,3-d]pyrimidin-6-yl]aniline has a molecular weight of 900.59 g/mol, XLogP of 4.76, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)boronic acid;7-(benzenesulfonyl)-6-iodo-4-methylpyrrolo[2,3-d]pyrimidine;4-[7-(benzenesulfonyl)-4-methylpyrrolo[2,3-d]pyrimidin-6-yl]aniline is sourced from PubChem (CID 158934756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).