2-chloro-5-ethenyl-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine

C22H17ClN6O2S — CID 86628041

IUPAC2-chloro-5-ethenyl-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2nc(Cl)nc(Nc3ccc4cn[nH]c4c3)c12
InChIInChI=1S/C22H17ClN6O2S/c1-3-14-12-29(32(30,31)17-8-4-13(2)5-9-17)21-19(14)20(26-22(23)27-21)25-16-7-6-15-11-24-28-18(15)10-16/h3-12H,1H2,2H3,(H,24,28)(H,25,26,27)
InChIKeyJGJGBRVFRBHXRY-UHFFFAOYSA-N
MW464.94 g/mol
LogP4.89
Rot. Bonds5

About 2-chloro-5-ethenyl-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine

2-chloro-5-ethenyl-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 86628041) has the molecular formula C22H17ClN6O2S and a molecular weight of 464.94 g/mol. Its IUPAC name is 2-chloro-5-ethenyl-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-ethenyl-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID86628041
Molecular FormulaC22H17ClN6O2S
Molecular Weight464.94 g/mol
Exact Mass464.08
IUPAC Name2-chloro-5-ethenyl-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESC=Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2nc(Cl)nc(Nc3ccc4cn[nH]c4c3)c12
InChIInChI=1S/C22H17ClN6O2S/c1-3-14-12-29(32(30,31)17-8-4-13(2)5-9-17)21-19(14)20(26-22(23)27-21)25-16-7-6-15-11-24-28-18(15)10-16/h3-12H,1H2,2H3,(H,24,28)(H,25,26,27)
InChIKeyJGJGBRVFRBHXRY-UHFFFAOYSA-N
XLogP4.89
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.94
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-ethenyl-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-ethenyl-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (CID 86628041) is 2-chloro-5-ethenyl-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-ethenyl-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-ethenyl-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is C=Cc1cn(S(=O)(=O)c2ccc(C)cc2)c2nc(Cl)nc(Nc3ccc4cn[nH]c4c3)c12.
What is the InChIKey of 2-chloro-5-ethenyl-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JGJGBRVFRBHXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN6O2S/c1-3-14-12-29(32(30,31)17-8-4-13(2)5-9-17)21-19(14)20(26-22(23)27-21)25-16-7-6-15-11-24-28-18(15)10-16/h3-12H,1H2,2H3,(H,24,28)(H,25,26,27).
What are the key properties of 2-chloro-5-ethenyl-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
2-chloro-5-ethenyl-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 464.94 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-ethenyl-N-(1H-indazol-6-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 86628041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).