3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine

C17H20N6O2S — CID 47068629

IUPAC3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cc(C)nc(N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C17H20N6O2S/c1-12-10-13(2)21-17(20-12)22-6-8-23(9-7-22)26(24,25)15-11-19-16-14(15)4-3-5-18-16/h3-5,10-11H,6-9H2,1-2H3,(H,18,19)
InChIKeyKAASQSYESBEYLG-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.48
Rot. Bonds3

About 3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine

3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 47068629) has the molecular formula C17H20N6O2S and a molecular weight of 372.45 g/mol. Its IUPAC name is 3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
PubChem CID47068629
Molecular FormulaC17H20N6O2S
Molecular Weight372.45 g/mol
Exact Mass372.14
IUPAC Name3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
SMILESCc1cc(C)nc(N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)n1
InChIInChI=1S/C17H20N6O2S/c1-12-10-13(2)21-17(20-12)22-6-8-23(9-7-22)26(24,25)15-11-19-16-14(15)4-3-5-18-16/h3-5,10-11H,6-9H2,1-2H3,(H,18,19)
InChIKeyKAASQSYESBEYLG-UHFFFAOYSA-N
XLogP1.48
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine (CID 47068629) is 3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine is Cc1cc(C)nc(N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)n1.
What is the InChIKey of 3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is KAASQSYESBEYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2S/c1-12-10-13(2)21-17(20-12)22-6-8-23(9-7-22)26(24,25)15-11-19-16-14(15)4-3-5-18-16/h3-5,10-11H,6-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine?
3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 372.45 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 47068629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).