4-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine

C28H25ClN6O2S — CID 87192312

IUPAC4-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)nc(NC3CCCCC3)c2)c2cc(-c3cncnc3)cnc21
InChIInChI=1S/C28H25ClN6O2S/c29-26-12-19(13-27(34-26)33-22-7-3-1-4-8-22)25-17-35(38(36,37)23-9-5-2-6-10-23)28-24(25)11-20(16-32-28)21-14-30-18-31-15-21/h2,5-6,9-18,22H,1,3-4,7-8H2,(H,33,34)
InChIKeyLKIPYHSPELIRDI-UHFFFAOYSA-N
MW545.07 g/mol
LogP6.19
Rot. Bonds6

About 4-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine

4-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine (PubChem CID 87192312) has the molecular formula C28H25ClN6O2S and a molecular weight of 545.07 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine
PubChem CID87192312
Molecular FormulaC28H25ClN6O2S
Molecular Weight545.07 g/mol
Exact Mass544.14
IUPAC Name4-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine
SMILESO=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)nc(NC3CCCCC3)c2)c2cc(-c3cncnc3)cnc21
InChIInChI=1S/C28H25ClN6O2S/c29-26-12-19(13-27(34-26)33-22-7-3-1-4-8-22)25-17-35(38(36,37)23-9-5-2-6-10-23)28-24(25)11-20(16-32-28)21-14-30-18-31-15-21/h2,5-6,9-18,22H,1,3-4,7-8H2,(H,33,34)
InChIKeyLKIPYHSPELIRDI-UHFFFAOYSA-N
XLogP6.19
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.07
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine (CID 87192312) is 4-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine is O=S(=O)(c1ccccc1)n1cc(-c2cc(Cl)nc(NC3CCCCC3)c2)c2cc(-c3cncnc3)cnc21.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
The InChIKey is LKIPYHSPELIRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O2S/c29-26-12-19(13-27(34-26)33-22-7-3-1-4-8-22)25-17-35(38(36,37)23-9-5-2-6-10-23)28-24(25)11-20(16-32-28)21-14-30-18-31-15-21/h2,5-6,9-18,22H,1,3-4,7-8H2,(H,33,34).
What are the key properties of 4-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine?
4-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine has a molecular weight of 545.07 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-pyrimidin-5-ylpyrrolo[2,3-b]pyridin-3-yl]-6-chloro-N-cyclohexylpyridin-2-amine is sourced from PubChem (CID 87192312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).