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

C29H34N8O6S3 — CID 170309590

IUPAC2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide
SMILESCNS(=O)(=O)CC1CCC(N(C)c2ncnc3c2ccn3COC2=C(C(=O)Nc3ccccn3)N(C)S(=O)(=O)c3sccc32)CC1
InChIInChI=1S/C29H34N8O6S3/c1-30-45(39,40)16-19-7-9-20(10-8-19)35(2)26-22-11-14-37(27(22)33-17-32-26)18-43-25-21-12-15-44-29(21)46(41,42)36(3)24(25)28(38)34-23-6-4-5-13-31-23/h4-6,11-15,17,19-20,30H,7-10,16,18H2,1-3H3,(H,31,34,38)
InChIKeyAIAAXANUBNNRKO-UHFFFAOYSA-N
MW686.84 g/mol
LogP3.05
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-ylthieno[3,2-e]thiazine-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-ylthieno[3,2-e]thiazine-3-carboxamide (PubChem CID 170309590) has the molecular formula C29H34N8O6S3 and a molecular weight of 686.84 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-ylthieno[3,2-e]thiazine-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-ylthieno[3,2-e]thiazine-3-carboxamide
PubChem CID170309590
Molecular FormulaC29H34N8O6S3
Molecular Weight686.84 g/mol
Exact Mass686.18
IUPAC Name2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide
SMILESCNS(=O)(=O)CC1CCC(N(C)c2ncnc3c2ccn3COC2=C(C(=O)Nc3ccccn3)N(C)S(=O)(=O)c3sccc32)CC1
InChIInChI=1S/C29H34N8O6S3/c1-30-45(39,40)16-19-7-9-20(10-8-19)35(2)26-22-11-14-37(27(22)33-17-32-26)18-43-25-21-12-15-44-29(21)46(41,42)36(3)24(25)28(38)34-23-6-4-5-13-31-23/h4-6,11-15,17,19-20,30H,7-10,16,18H2,1-3H3,(H,31,34,38)
InChIKeyAIAAXANUBNNRKO-UHFFFAOYSA-N
XLogP3.05
TPSA168.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.84
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-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-ylthieno[3,2-e]thiazine-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-ylthieno[3,2-e]thiazine-3-carboxamide (CID 170309590) is 2-methyl-4-[[4-[methyl-[4-(methylsulfamoylmethyl)cyclohexyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-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-ylthieno[3,2-e]thiazine-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-ylthieno[3,2-e]thiazine-3-carboxamide is CNS(=O)(=O)CC1CCC(N(C)c2ncnc3c2ccn3COC2=C(C(=O)Nc3ccccn3)N(C)S(=O)(=O)c3sccc32)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-ylthieno[3,2-e]thiazine-3-carboxamide?
The InChIKey is AIAAXANUBNNRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O6S3/c1-30-45(39,40)16-19-7-9-20(10-8-19)35(2)26-22-11-14-37(27(22)33-17-32-26)18-43-25-21-12-15-44-29(21)46(41,42)36(3)24(25)28(38)34-23-6-4-5-13-31-23/h4-6,11-15,17,19-20,30H,7-10,16,18H2,1-3H3,(H,31,34,38).
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-ylthieno[3,2-e]thiazine-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-ylthieno[3,2-e]thiazine-3-carboxamide has a molecular weight of 686.84 g/mol, XLogP of 3.05, 10 rotatable bonds, 2 hydrogen bond donors, and 12 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-ylthieno[3,2-e]thiazine-3-carboxamide is sourced from PubChem (CID 170309590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).