3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine

C18H16BrN5O2S — CID 144964220

IUPAC3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine
SMILESNc1cccc(Nc2ncnc3c2cc(Br)n3S(=O)(=O)C2=CC=CCC2)c1
InChIInChI=1S/C18H16BrN5O2S/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/h1-2,4-7,9-11H,3,8,20H2,(H,21,22,23)
InChIKeyPWHDOFQAIIEWHB-UHFFFAOYSA-N
MW446.33 g/mol
LogP3.93
Rot. Bonds4

About 3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine

3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine (PubChem CID 144964220) has the molecular formula C18H16BrN5O2S and a molecular weight of 446.33 g/mol. Its IUPAC name is 3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine
PubChem CID144964220
Molecular FormulaC18H16BrN5O2S
Molecular Weight446.33 g/mol
Exact Mass445.02
IUPAC Name3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine
SMILESNc1cccc(Nc2ncnc3c2cc(Br)n3S(=O)(=O)C2=CC=CCC2)c1
InChIInChI=1S/C18H16BrN5O2S/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/h1-2,4-7,9-11H,3,8,20H2,(H,21,22,23)
InChIKeyPWHDOFQAIIEWHB-UHFFFAOYSA-N
XLogP3.93
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.33
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine with MolForge

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Related Compounds

(2S)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-methylsulfonylpiperazine-1-carboximidamide
CID 44542923
3-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
CID 54675419
3-[(6-bromo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-methylbenzenesulfonamide
CID 54675446
3-bromo-N-[3-[(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)amino]propyl]benzenesulfonamide
CID 156020786
4-bromo-N-[3-[(4-pyrrolo[2,3-b]pyridin-1-ylpyrimidin-2-yl)amino]propyl]benzenesulfonamide
CID 156022158
US11279703, Table 3.5
CID 134578814
US11279703, Table 6.284
CID 148297982
US11279703, Table 4.1
CID 134579147
3-[(7-Phenylpyrrolo[2,3-d]pyrimidin-2-yl)amino]benzenesulfonamide
CID 49830876
US11279703, Table 5.1
CID 134579148
US11279703, Table 5.3
CID 134579149
US11279703, Table 6.281
CID 148848831

Frequently Asked Questions

What is the IUPAC name of 3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine?
The IUPAC name of 3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine (CID 144964220) is 3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine.
What is the SMILES notation for 3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine?
The canonical SMILES for 3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine is Nc1cccc(Nc2ncnc3c2cc(Br)n3S(=O)(=O)C2=CC=CCC2)c1.
What is the InChIKey of 3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine?
The InChIKey is PWHDOFQAIIEWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O2S/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/h1-2,4-7,9-11H,3,8,20H2,(H,21,22,23).
What are the key properties of 3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine?
3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine has a molecular weight of 446.33 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(6-bromo-7-cyclohexa-1,3-dien-1-ylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)benzene-1,3-diamine is sourced from PubChem (CID 144964220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).