6-chloro-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

C29H33ClN8O6S3 — CID 171731051

IUPAC6-chloro-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
SMILESCNS(=O)(=O)CC1CCC(N(C)c2ncnc3c2ccn3COC2=C(C(=O)Nc3ccccn3)N(C)S(=O)(=O)c3sc(Cl)cc32)CC1
InChIInChI=1S/C29H33ClN8O6S3/c1-31-46(40,41)15-18-7-9-19(10-8-18)36(2)26-20-11-13-38(27(20)34-16-33-26)17-44-25-21-14-22(30)45-29(21)47(42,43)37(3)24(25)28(39)35-23-6-4-5-12-32-23/h4-6,11-14,16,18-19,31H,7-10,15,17H2,1-3H3,(H,32,35,39)
InChIKeyBGIBUICHYMXRIF-UHFFFAOYSA-N
MW721.29 g/mol
LogP3.70
Rot. Bonds10

About 6-chloro-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

6-chloro-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 171731051) has the molecular formula C29H33ClN8O6S3 and a molecular weight of 721.29 g/mol. Its IUPAC name is 6-chloro-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 Name6-chloro-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 CID171731051
Molecular FormulaC29H33ClN8O6S3
Molecular Weight721.29 g/mol
Exact Mass720.14
IUPAC Name6-chloro-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
SMILESCNS(=O)(=O)CC1CCC(N(C)c2ncnc3c2ccn3COC2=C(C(=O)Nc3ccccn3)N(C)S(=O)(=O)c3sc(Cl)cc32)CC1
InChIInChI=1S/C29H33ClN8O6S3/c1-31-46(40,41)15-18-7-9-19(10-8-18)36(2)26-20-11-13-38(27(20)34-16-33-26)17-44-25-21-14-22(30)45-29(21)47(42,43)37(3)24(25)28(39)35-23-6-4-5-12-32-23/h4-6,11-14,16,18-19,31H,7-10,15,17H2,1-3H3,(H,32,35,39)
InChIKeyBGIBUICHYMXRIF-UHFFFAOYSA-N
XLogP3.70
TPSA168.72 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.29
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 6-chloro-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 6-chloro-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 6-chloro-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 171731051) is 6-chloro-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 6-chloro-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 6-chloro-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)c3sc(Cl)cc32)CC1.
What is the InChIKey of 6-chloro-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 BGIBUICHYMXRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN8O6S3/c1-31-46(40,41)15-18-7-9-19(10-8-18)36(2)26-20-11-13-38(27(20)34-16-33-26)17-44-25-21-14-22(30)45-29(21)47(42,43)37(3)24(25)28(39)35-23-6-4-5-12-32-23/h4-6,11-14,16,18-19,31H,7-10,15,17H2,1-3H3,(H,32,35,39).
What are the key properties of 6-chloro-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?
6-chloro-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 721.29 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-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 171731051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).