2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide

C31H36N8O6S2 — CID 170309521

IUPAC2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide
SMILESCNS(=O)(=O)CC1CCC(N(C)c2ncnc3c2ccn3COC2=C(C(=O)Nc3ccccn3)N(C)S(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C31H36N8O6S2/c1-32-46(41,42)18-21-11-13-22(14-12-21)37(2)29-24-15-17-39(30(24)35-19-34-29)20-45-28-23-8-4-5-9-25(23)47(43,44)38(3)27(28)31(40)36-26-10-6-7-16-33-26/h4-10,15-17,19,21-22,32H,11-14,18,20H2,1-3H3,(H,33,36,40)
InChIKeyJRFJECRBFDWZSR-UHFFFAOYSA-N
MW680.81 g/mol
LogP2.99
Rot. Bonds10

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

2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 170309521) has the molecular formula C31H36N8O6S2 and a molecular weight of 680.81 g/mol. Its IUPAC name is 2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide
PubChem CID170309521
Molecular FormulaC31H36N8O6S2
Molecular Weight680.81 g/mol
Exact Mass680.22
IUPAC Name2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide
SMILESCNS(=O)(=O)CC1CCC(N(C)c2ncnc3c2ccn3COC2=C(C(=O)Nc3ccccn3)N(C)S(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C31H36N8O6S2/c1-32-46(41,42)18-21-11-13-22(14-12-21)37(2)29-24-15-17-39(30(24)35-19-34-29)20-45-28-23-8-4-5-9-25(23)47(43,44)38(3)27(28)31(40)36-26-10-6-7-16-33-26/h4-10,15-17,19,21-22,32H,11-14,18,20H2,1-3H3,(H,33,36,40)
InChIKeyJRFJECRBFDWZSR-UHFFFAOYSA-N
XLogP2.99
TPSA168.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.81
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide (CID 170309521) is 2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide is CNS(=O)(=O)CC1CCC(N(C)c2ncnc3c2ccn3COC2=C(C(=O)Nc3ccccn3)N(C)S(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of 2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is JRFJECRBFDWZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O6S2/c1-32-46(41,42)18-21-11-13-22(14-12-21)37(2)29-24-15-17-39(30(24)35-19-34-29)20-45-28-23-8-4-5-9-25(23)47(43,44)38(3)27(28)31(40)36-26-10-6-7-16-33-26/h4-10,15-17,19,21-22,32H,11-14,18,20H2,1-3H3,(H,33,36,40).
What are the key properties of 2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide?
2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 680.81 g/mol, XLogP of 2.99, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 170309521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).