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

C26H19N5O2S — CID 118532349

IUPAC3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2ncnc3c2cc(C#Cc2ccccc2)n3S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H19N5O2S/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/h1-13,16-18H,27H2,(H,28,29,30)
InChIKeyCCDUPTRBHXMBQF-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.39
Rot. Bonds4

About 3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[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 118532349) has the molecular formula C26H19N5O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is 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-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine
PubChem CID118532349
Molecular FormulaC26H19N5O2S
Molecular Weight465.54 g/mol
Exact Mass465.13
IUPAC Name3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2ncnc3c2cc(C#Cc2ccccc2)n3S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C26H19N5O2S/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/h1-13,16-18H,27H2,(H,28,29,30)
InChIKeyCCDUPTRBHXMBQF-UHFFFAOYSA-N
XLogP4.39
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine (CID 118532349) is 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-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine is Nc1cccc(Nc2ncnc3c2cc(C#Cc2ccccc2)n3S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine?
The InChIKey is CCDUPTRBHXMBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O2S/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/h1-13,16-18H,27H2,(H,28,29,30).
What are the key properties of 3-N-[7-(benzenesulfonyl)-6-(2-phenylethynyl)pyrrolo[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 465.54 g/mol, XLogP of 4.39, 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-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzene-1,3-diamine is sourced from PubChem (CID 118532349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).