4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide

C32H30N10O6S2 — CID 166484532

About 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 166484532) has the molecular formula C32H30N10O6S2 and a molecular weight of 714.79 g/mol. Its IUPAC name is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide
• PubChem CID: 166484532
• Molecular Formula: C32H30N10O6S2
• Molecular Weight: 714.79 g/mol
• Exact Mass: 714.18
• IUPAC Name: 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide
• SMILES: CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COC3=C(C(=O)Nc4ccccn4)N(C)S(=O)(=O)c4ccccc43)cn2)C1
• InChI: InChI=1S/C32H30N10O6S2/c1-3-49(44,45)41-18-32(19-41,12-13-33)42-17-22(16-37-42)27-24-11-15-40(30(24)36-20-35-27)21-48-29-23-8-4-5-9-25(23)50(46,47)39(2)28(29)31(43)38-26-10-6-7-14-34-26/h4-11,14-17,20H,3,12,18-19,21H2,1-2H3,(H,34,38,43)
• InChIKey: IQFQUXXYDSLQEK-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 198.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.79
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide?

The IUPAC name of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide (CID 166484532) is 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide.

What is the SMILES notation for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide?

The canonical SMILES for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COC3=C(C(=O)Nc4ccccn4)N(C)S(=O)(=O)c4ccccc43)cn2)C1.

What is the InChIKey of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide?

The InChIKey is IQFQUXXYDSLQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N10O6S2/c1-3-49(44,45)41-18-32(19-41,12-13-33)42-17-22(16-37-42)27-24-11-15-40(30(24)36-20-35-27)21-48-29-23-8-4-5-9-25(23)50(46,47)39(2)28(29)31(43)38-26-10-6-7-14-34-26/h4-11,14-17,20H,3,12,18-19,21H2,1-2H3,(H,34,38,43).

What are the key properties of 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide?

4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 714.79 g/mol, XLogP of 2.58, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 166484532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).