1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpiperidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C27H35N5O4S — CID 59540826

About 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpiperidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpiperidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 59540826) has the molecular formula C27H35N5O4S and a molecular weight of 525.68 g/mol. Its IUPAC name is 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpiperidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

• Compound Name: 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpiperidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
• PubChem CID: 59540826
• Molecular Formula: C27H35N5O4S
• Molecular Weight: 525.68 g/mol
• Exact Mass: 525.24
• IUPAC Name: 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpiperidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
• SMILES: CN1CCC(Oc2cc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)cc(N3CCS(=O)(=O)CC3)c2)CC1
• InChI: InChI=1S/C27H35N5O4S/c1-27(2,3)25(33)22-16-28-26-24(22)30-23(17-29-26)18-13-19(32-9-11-37(34,35)12-10-32)15-21(14-18)36-20-5-7-31(4)8-6-20/h13-17,20H,5-12H2,1-4H3,(H,28,29)
• InChIKey: UDYGLMOCQJSYRQ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.68
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpiperidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?

The IUPAC name of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpiperidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 59540826) is 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpiperidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

What is the SMILES notation for 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpiperidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?

The canonical SMILES for 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpiperidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CN1CCC(Oc2cc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)cc(N3CCS(=O)(=O)CC3)c2)CC1.

What is the InChIKey of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpiperidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?

The InChIKey is UDYGLMOCQJSYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O4S/c1-27(2,3)25(33)22-16-28-26-24(22)30-23(17-29-26)18-13-19(32-9-11-37(34,35)12-10-32)15-21(14-18)36-20-5-7-31(4)8-6-20/h13-17,20H,5-12H2,1-4H3,(H,28,29).

What are the key properties of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpiperidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?

1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpiperidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 525.68 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpiperidin-4-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59540826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).