[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-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

C75H90N12O9S3 — CID 161159915

About [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-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

[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-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 161159915) has the molecular formula C75H90N12O9S3 and a molecular weight of 1399.82 g/mol. Its IUPAC name is [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-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.

Molecular Properties

• Compound Name: [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-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: 161159915
• Molecular Formula: C75H90N12O9S3
• Molecular Weight: 1399.82 g/mol
• Exact Mass: 1398.61
• IUPAC Name: [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-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
• SMILES: COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCCC4)c3n2)cc(N2CCS(=O)(=O)CC2)c1.COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCCC4)c3n2)cc(N2CCS(=O)CC2)c1.COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCCC4)c3n2)cc(N2CCSCC2)c1
• InChI: InChI=1S/C25H30N4O4S.C25H30N4O3S.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)33-2)29-8-10-34(31,32)11-9-29;1-25(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)32-2)29-8-10-33(31)11-9-29;1-25(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);12-16H,3-11H2,1-2H3,(H,26,27);12-16H,3-11H2,1-2H3,(H,26,27)
• InChIKey: UPUCOFPOHQHGNM-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 264.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.82
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-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?

The IUPAC name of [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-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 (CID 161159915) is [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-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.

What is the SMILES notation for [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-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?

The canonical SMILES for [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-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 is COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCCC4)c3n2)cc(N2CCS(=O)(=O)CC2)c1.COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCCC4)c3n2)cc(N2CCS(=O)CC2)c1.COc1cc(-c2cnc3[nH]cc(C(=O)C4(C)CCCCC4)c3n2)cc(N2CCSCC2)c1.

What is the InChIKey of [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-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?

The InChIKey is UPUCOFPOHQHGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4S.C25H30N4O3S.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)33-2)29-8-10-34(31,32)11-9-29;1-25(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)32-2)29-8-10-33(31)11-9-29;1-25(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);12-16H,3-11H2,1-2H3,(H,26,27);12-16H,3-11H2,1-2H3,(H,26,27).

What are the key properties of [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-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?

[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-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 1399.82 g/mol, XLogP of 13.72, 15 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-(1-methylcyclohexyl)methanone;[2-[3-methoxy-5-(1-oxo-1,4-thiazinan-4-yl)phenyl]-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 is sourced from PubChem (CID 161159915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).