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

C20H14ClIN6O2S — CID 86628040

IUPAC2-chloro-N-(1H-indazol-6-yl)-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2cc(I)c3c(Nc4ccc5cn[nH]c5c4)nc(Cl)nc32)cc1
InChIInChI=1S/C20H14ClIN6O2S/c1-11-2-6-14(7-3-11)31(29,30)28-10-15(22)17-18(25-20(21)26-19(17)28)24-13-5-4-12-9-23-27-16(12)8-13/h2-10H,1H3,(H,23,27)(H,24,25,26)
InChIKeyWZJLGEIFQMOXKX-UHFFFAOYSA-N
MW564.80 g/mol
LogP4.85
Rot. Bonds4

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

2-chloro-N-(1H-indazol-6-yl)-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 86628040) has the molecular formula C20H14ClIN6O2S and a molecular weight of 564.80 g/mol. Its IUPAC name is 2-chloro-N-(1H-indazol-6-yl)-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(1H-indazol-6-yl)-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID86628040
Molecular FormulaC20H14ClIN6O2S
Molecular Weight564.80 g/mol
Exact Mass563.96
IUPAC Name2-chloro-N-(1H-indazol-6-yl)-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(S(=O)(=O)n2cc(I)c3c(Nc4ccc5cn[nH]c5c4)nc(Cl)nc32)cc1
InChIInChI=1S/C20H14ClIN6O2S/c1-11-2-6-14(7-3-11)31(29,30)28-10-15(22)17-18(25-20(21)26-19(17)28)24-13-5-4-12-9-23-27-16(12)8-13/h2-10H,1H3,(H,23,27)(H,24,25,26)
InChIKeyWZJLGEIFQMOXKX-UHFFFAOYSA-N
XLogP4.85
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.80
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1H-indazol-6-yl)-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(1H-indazol-6-yl)-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine (CID 86628040) is 2-chloro-N-(1H-indazol-6-yl)-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(1H-indazol-6-yl)-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(1H-indazol-6-yl)-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1ccc(S(=O)(=O)n2cc(I)c3c(Nc4ccc5cn[nH]c5c4)nc(Cl)nc32)cc1.
What is the InChIKey of 2-chloro-N-(1H-indazol-6-yl)-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is WZJLGEIFQMOXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClIN6O2S/c1-11-2-6-14(7-3-11)31(29,30)28-10-15(22)17-18(25-20(21)26-19(17)28)24-13-5-4-12-9-23-27-16(12)8-13/h2-10H,1H3,(H,23,27)(H,24,25,26).
What are the key properties of 2-chloro-N-(1H-indazol-6-yl)-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine?
2-chloro-N-(1H-indazol-6-yl)-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 564.80 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1H-indazol-6-yl)-5-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 86628040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).