7-(2,4-dimethoxypyrimidin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine

C21H21N5O4S — CID 56591936

IUPAC7-(2,4-dimethoxypyrimidin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1ncc(-c2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)c(OC)n1
InChIInChI=1S/C21H21N5O4S/c1-12(2)31(27,28)14-7-5-13(6-8-14)17-11-23-19-18(25-17)15(9-22-19)16-10-24-21(30-4)26-20(16)29-3/h5-12H,1-4H3,(H,22,23)
InChIKeyRMHVORWWWLQFEO-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.28
Rot. Bonds6

About 7-(2,4-dimethoxypyrimidin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine

7-(2,4-dimethoxypyrimidin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 56591936) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 7-(2,4-dimethoxypyrimidin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name7-(2,4-dimethoxypyrimidin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine
PubChem CID56591936
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name7-(2,4-dimethoxypyrimidin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine
SMILESCOc1ncc(-c2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)c(OC)n1
InChIInChI=1S/C21H21N5O4S/c1-12(2)31(27,28)14-7-5-13(6-8-14)17-11-23-19-18(25-17)15(9-22-19)16-10-24-21(30-4)26-20(16)29-3/h5-12H,1-4H3,(H,22,23)
InChIKeyRMHVORWWWLQFEO-UHFFFAOYSA-N
XLogP3.28
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-dimethoxypyrimidin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 7-(2,4-dimethoxypyrimidin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine (CID 56591936) is 7-(2,4-dimethoxypyrimidin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 7-(2,4-dimethoxypyrimidin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 7-(2,4-dimethoxypyrimidin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine is COc1ncc(-c2c[nH]c3ncc(-c4ccc(S(=O)(=O)C(C)C)cc4)nc23)c(OC)n1.
What is the InChIKey of 7-(2,4-dimethoxypyrimidin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is RMHVORWWWLQFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-12(2)31(27,28)14-7-5-13(6-8-14)17-11-23-19-18(25-17)15(9-22-19)16-10-24-21(30-4)26-20(16)29-3/h5-12H,1-4H3,(H,22,23).
What are the key properties of 7-(2,4-dimethoxypyrimidin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine?
7-(2,4-dimethoxypyrimidin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 439.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-dimethoxypyrimidin-5-yl)-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 56591936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).