3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine;3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine

C44H33BrN10O4S2 — CID 160750553

IUPAC3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine;3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)c1.Nc1cccc(Nc2ncnc3c2cc(C#Cc2ccccc2)n3S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H19N5O2S.C18H14BrN5O2S/c27-20-10-7-11-21(16-20)30-25-24-17-22(15-14-19-8-3-1-4-9-19)31(26(24)29-18-28-25)34(32,33)23-12-5-2-6-13-23;19-16-10-15-17(23-13-6-4-5-12(20)9-13)21-11-22-18(15)24(16)27(25,26)14-7-2-1-3-8-14/h1-13,16-18H,27H2,(H,28,29,30);1-11H,20H2,(H,21,22,23)
InChIKeyRWTKQEFBQBLCFV-UHFFFAOYSA-N
MW909.85 g/mol
LogP8.15
Rot. Bonds8

About 3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine;3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine

3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine;3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine (PubChem CID 160750553) has the molecular formula C44H33BrN10O4S2 and a molecular weight of 909.85 g/mol. Its IUPAC name is 3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine;3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine;3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine
PubChem CID160750553
Molecular FormulaC44H33BrN10O4S2
Molecular Weight909.85 g/mol
Exact Mass908.13
IUPAC Name3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine;3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)c1.Nc1cccc(Nc2ncnc3c2cc(C#Cc2ccccc2)n3S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H19N5O2S.C18H14BrN5O2S/c27-20-10-7-11-21(16-20)30-25-24-17-22(15-14-19-8-3-1-4-9-19)31(26(24)29-18-28-25)34(32,33)23-12-5-2-6-13-23;19-16-10-15-17(23-13-6-4-5-12(20)9-13)21-11-22-18(15)24(16)27(25,26)14-7-2-1-3-8-14/h1-13,16-18H,27H2,(H,28,29,30);1-11H,20H2,(H,21,22,23)
InChIKeyRWTKQEFBQBLCFV-UHFFFAOYSA-N
XLogP8.15
TPSA205.80 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.85
LogP ≤ 58.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine;3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine with MolForge

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Related Compounds

3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine
CID 118525145
3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine
CID 118532349
3-N-[6-[1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-5-yl]pyrimidin-4-yl]benzene-1,3-diamine
CID 134456942
3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine
CID 144964220
CID 157983704
CID 157983704
4-[(3-bromo-2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-N,N-dimethylbenzenesulfonamide;N,N-dimethyl-4-[(2-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide
CID 158614250
(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
tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;ethynylbenzene
CID 159253875
CID 159579412
CID 159579412
4-N,4-N-dimethyl-1-N-(6-methyl-7H-cyclopenta[d]pyrimidin-4-yl)cyclohexane-1,4-diamine;4-N,4-N-dimethyl-1-N-[6-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine;methane
CID 160591375
benzene-1,3-diamine;7-(benzenesulfonyl)-6-bromo-4-chloropyrrolo[2,3-d]pyrimidine;3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine
CID 160722855
CID 160796056
CID 160796056

Frequently Asked Questions

What is the IUPAC name of 3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine;3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine;3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine (CID 160750553) is 3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine;3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine;3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine;3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine is Nc1cccc(Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)c1.Nc1cccc(Nc2ncnc3c2cc(C#Cc2ccccc2)n3S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine;3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine?
The InChIKey is RWTKQEFBQBLCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O2S.C18H14BrN5O2S/c27-20-10-7-11-21(16-20)30-25-24-17-22(15-14-19-8-3-1-4-9-19)31(26(24)29-18-28-25)34(32,33)23-12-5-2-6-13-23;19-16-10-15-17(23-13-6-4-5-12(20)9-13)21-11-22-18(15)24(16)27(25,26)14-7-2-1-3-8-14/h1-13,16-18H,27H2,(H,28,29,30);1-11H,20H2,(H,21,22,23).
What are the key properties of 3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine;3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine?
3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine;3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine has a molecular weight of 909.85 g/mol, XLogP of 8.15, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine;3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine is sourced from PubChem (CID 160750553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).