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

C18H14BrN5O2S — CID 118525145

IUPAC3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H14BrN5O2S/c19-16-10-15-17(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/h1-11H,20H2,(H,21,22,23)
InChIKeyZVYWASRSURUPEA-UHFFFAOYSA-N
MW444.31 g/mol
LogP3.76
Rot. Bonds4

About 3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[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 (PubChem CID 118525145) has the molecular formula C18H14BrN5O2S and a molecular weight of 444.31 g/mol. Its IUPAC name is 3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[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
PubChem CID118525145
Molecular FormulaC18H14BrN5O2S
Molecular Weight444.31 g/mol
Exact Mass443.01
IUPAC Name3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2ncnc3c2cc(Br)n3S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C18H14BrN5O2S/c19-16-10-15-17(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/h1-11H,20H2,(H,21,22,23)
InChIKeyZVYWASRSURUPEA-UHFFFAOYSA-N
XLogP3.76
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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?
The IUPAC name of 3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine (CID 118525145) is 3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[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?
The canonical SMILES for 3-N-[7-(benzenesulfonyl)-6-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine is Nc1cccc(Nc2ncnc3c2cc(Br)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?
The InChIKey is ZVYWASRSURUPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN5O2S/c19-16-10-15-17(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/h1-11H,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-bromopyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine has a molecular weight of 444.31 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 118525145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).