5-(6-ethyl-2-methylsulfonylpyrimidin-4-yl)-3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridine

C21H23N5O2S — CID 58425485

IUPAC5-(6-ethyl-2-methylsulfonylpyrimidin-4-yl)-3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridine
SMILESCCc1cc(C2=CCc3ncc(-c4cnn(C(C)C)c4)cc32)nc(S(C)(=O)=O)n1
InChIInChI=1S/C21H23N5O2S/c1-5-16-9-20(25-21(24-16)29(4,27)28)17-6-7-19-18(17)8-14(10-22-19)15-11-23-26(12-15)13(2)3/h6,8-13H,5,7H2,1-4H3
InChIKeyLBVCSWSQYBLREU-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.27
Rot. Bonds5

About 5-(6-ethyl-2-methylsulfonylpyrimidin-4-yl)-3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridine

5-(6-ethyl-2-methylsulfonylpyrimidin-4-yl)-3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridine (PubChem CID 58425485) has the molecular formula C21H23N5O2S and a molecular weight of 409.52 g/mol. Its IUPAC name is 5-(6-ethyl-2-methylsulfonylpyrimidin-4-yl)-3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridine.

Molecular Properties

Compound Name5-(6-ethyl-2-methylsulfonylpyrimidin-4-yl)-3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridine
PubChem CID58425485
Molecular FormulaC21H23N5O2S
Molecular Weight409.52 g/mol
Exact Mass409.16
IUPAC Name5-(6-ethyl-2-methylsulfonylpyrimidin-4-yl)-3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridine
SMILESCCc1cc(C2=CCc3ncc(-c4cnn(C(C)C)c4)cc32)nc(S(C)(=O)=O)n1
InChIInChI=1S/C21H23N5O2S/c1-5-16-9-20(25-21(24-16)29(4,27)28)17-6-7-19-18(17)8-14(10-22-19)15-11-23-26(12-15)13(2)3/h6,8-13H,5,7H2,1-4H3
InChIKeyLBVCSWSQYBLREU-UHFFFAOYSA-N
XLogP3.27
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(6-ethyl-2-methylsulfonylpyrimidin-4-yl)-3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridine?
The IUPAC name of 5-(6-ethyl-2-methylsulfonylpyrimidin-4-yl)-3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridine (CID 58425485) is 5-(6-ethyl-2-methylsulfonylpyrimidin-4-yl)-3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridine.
What is the SMILES notation for 5-(6-ethyl-2-methylsulfonylpyrimidin-4-yl)-3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridine?
The canonical SMILES for 5-(6-ethyl-2-methylsulfonylpyrimidin-4-yl)-3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridine is CCc1cc(C2=CCc3ncc(-c4cnn(C(C)C)c4)cc32)nc(S(C)(=O)=O)n1.
What is the InChIKey of 5-(6-ethyl-2-methylsulfonylpyrimidin-4-yl)-3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridine?
The InChIKey is LBVCSWSQYBLREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S/c1-5-16-9-20(25-21(24-16)29(4,27)28)17-6-7-19-18(17)8-14(10-22-19)15-11-23-26(12-15)13(2)3/h6,8-13H,5,7H2,1-4H3.
What are the key properties of 5-(6-ethyl-2-methylsulfonylpyrimidin-4-yl)-3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridine?
5-(6-ethyl-2-methylsulfonylpyrimidin-4-yl)-3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridine has a molecular weight of 409.52 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-ethyl-2-methylsulfonylpyrimidin-4-yl)-3-(1-propan-2-ylpyrazol-4-yl)-7H-cyclopenta[b]pyridine is sourced from PubChem (CID 58425485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).