4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

C13H10IN3O2S — CID 58691740

IUPAC4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(I)ncnc32)cc1
InChIInChI=1S/C13H10IN3O2S/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17/h2-8H,1H3
InChIKeyKLDSFRZUPGWQCX-UHFFFAOYSA-N
MW399.21 g/mol
LogP2.58
Rot. Bonds2

About 4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine

4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (PubChem CID 58691740) has the molecular formula C13H10IN3O2S and a molecular weight of 399.21 g/mol. Its IUPAC name is 4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
PubChem CID58691740
Molecular FormulaC13H10IN3O2S
Molecular Weight399.21 g/mol
Exact Mass398.95
IUPAC Name4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(I)ncnc32)cc1
InChIInChI=1S/C13H10IN3O2S/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17/h2-8H,1H3
InChIKeyKLDSFRZUPGWQCX-UHFFFAOYSA-N
XLogP2.58
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.21
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 164970592
CID 164970592
2-bromo-1-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]ethanone
CID 58691725
4-chloro-7-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolo[2,3-d]pyrimidine
CID 175673414
N-[3-(iodomethyl)cyclobutyl]-N-methyl-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine
CID 118868826
5-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-amine
CID 67078609
N-methyl-N-(3-methylcyclobutyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-amine;zinc
CID 139484459
4-[[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoic acid
CID 175407920
5-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 151827977
[4-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]methanol
CID 68791607
4-bromo-5-methoxy-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137347373
(3aR,6aS)-5-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 175380444
[3-[methyl-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 86731132

Frequently Asked Questions

What is the IUPAC name of 4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine (CID 58691740) is 4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is Cc1ccc(S(=O)(=O)n2ccc3c(I)ncnc32)cc1.
What is the InChIKey of 4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
The InChIKey is KLDSFRZUPGWQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10IN3O2S/c1-9-2-4-10(5-3-9)20(18,19)17-7-6-11-12(14)15-8-16-13(11)17/h2-8H,1H3.
What are the key properties of 4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine?
4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine has a molecular weight of 399.21 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 58691740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).