[2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone

C25H30N4O2S — CID 59540636

IUPAC[2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCCC4)c3n2)cc(N2CCSCC2)c1
InChIInChI=1S/C25H30N4O2S/c1-25(6-4-3-5-7-25)23(30)20-15-26-24-22(20)28-21(16-27-24)17-12-18(14-19(13-17)31-2)29-8-10-32-11-9-29/h12-16H,3-11H2,1-2H3,(H,26,27)
InChIKeyDVGGOHPKFRNJMO-UHFFFAOYSA-N
MW450.61 g/mol
LogP5.34
Rot. Bonds5

About [2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone

[2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone (PubChem CID 59540636) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is [2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone.

Molecular Properties

Compound Name[2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
PubChem CID59540636
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC Name[2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone
SMILESCOc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCCC4)c3n2)cc(N2CCSCC2)c1
InChIInChI=1S/C25H30N4O2S/c1-25(6-4-3-5-7-25)23(30)20-15-26-24-22(20)28-21(16-27-24)17-12-18(14-19(13-17)31-2)29-8-10-32-11-9-29/h12-16H,3-11H2,1-2H3,(H,26,27)
InChIKeyDVGGOHPKFRNJMO-UHFFFAOYSA-N
XLogP5.34
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
The IUPAC name of [2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone (CID 59540636) is [2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone.
What is the SMILES notation for [2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
The canonical SMILES for [2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone is COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCCC4)c3n2)cc(N2CCSCC2)c1.
What is the InChIKey of [2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
The InChIKey is DVGGOHPKFRNJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-25(6-4-3-5-7-25)23(30)20-15-26-24-22(20)28-21(16-27-24)17-12-18(14-19(13-17)31-2)29-8-10-32-11-9-29/h12-16H,3-11H2,1-2H3,(H,26,27).
What are the key properties of [2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone?
[2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone has a molecular weight of 450.61 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxy-5-thiomorpholin-4-ylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone is sourced from PubChem (CID 59540636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).