N-[3-[[[2-[(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide;N-(3-ethyl-2-pyridinyl)-N-methylmethanesulfonamide

C33H39F3N8O6S3 — CID 160931657

IUPACN-[3-[[[2-[(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide;N-(3-ethyl-2-pyridinyl)-N-methylmethanesulfonamide
SMILESCCc1cccnc1N(C)S(C)(=O)=O.CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)C2CCCC3S2(=O)=O)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C24H25F3N6O4S2.C9H14N2O2S/c1-33(38(2,34)35)22-14(5-4-10-28-22)12-29-21-18(24(25,26)27)13-30-23(32-21)31-15-8-9-16-17(11-15)20-7-3-6-19(16)39(20,36)37;1-4-8-6-5-7-10-9(8)11(2)14(3,12)13/h4-5,8-11,13,19-20H,3,6-7,12H2,1-2H3,(H2,29,30,31,32);5-7H,4H2,1-3H3
InChIKeySTISMKJXXIBINP-UHFFFAOYSA-N
MW796.92 g/mol
LogP5.38
Rot. Bonds10

About N-[3-[[[2-[(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide;N-(3-ethyl-2-pyridinyl)-N-methylmethanesulfonamide

N-[3-[[[2-[(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide;N-(3-ethyl-2-pyridinyl)-N-methylmethanesulfonamide (PubChem CID 160931657) has the molecular formula C33H39F3N8O6S3 and a molecular weight of 796.92 g/mol. Its IUPAC name is N-[3-[[[2-[(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide;N-(3-ethyl-2-pyridinyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[[2-[(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide;N-(3-ethyl-2-pyridinyl)-N-methylmethanesulfonamide
PubChem CID160931657
Molecular FormulaC33H39F3N8O6S3
Molecular Weight796.92 g/mol
Exact Mass796.21
IUPAC NameN-[3-[[[2-[(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide;N-(3-ethyl-2-pyridinyl)-N-methylmethanesulfonamide
SMILESCCc1cccnc1N(C)S(C)(=O)=O.CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)C2CCCC3S2(=O)=O)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C24H25F3N6O4S2.C9H14N2O2S/c1-33(38(2,34)35)22-14(5-4-10-28-22)12-29-21-18(24(25,26)27)13-30-23(32-21)31-15-8-9-16-17(11-15)20-7-3-6-19(16)39(20,36)37;1-4-8-6-5-7-10-9(8)11(2)14(3,12)13/h4-5,8-11,13,19-20H,3,6-7,12H2,1-2H3,(H2,29,30,31,32);5-7H,4H2,1-3H3
InChIKeySTISMKJXXIBINP-UHFFFAOYSA-N
XLogP5.38
TPSA184.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.92
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[3-[[[2-[(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide;N-(3-ethyl-2-pyridinyl)-N-methylmethanesulfonamide with MolForge

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Related Compounds

2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 44527199
US10450297, Example 31
CID 57584524
5-(4-methylsulfonylphenyl)-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 168276563
4-N-[6-[[dimethyl(oxo)-lambda6-sulfanylidene]amino]-2-pyridinyl]-5-(6-fluoro-3-pyridinyl)-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)pyrimidine-2,4-diamine
CID 167248491
N-[7-[6-[[diethyl(oxo)-lambda6-sulfanylidene]amino]-2-pyridinyl]-5-fluoropyrrolo[2,3-d]pyrimidin-2-yl]-2-methyl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine
CID 171606976
7-ethylsulfonyl-N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 57493320
7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-methyl-3-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 57820226
7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine
CID 57820276
7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 57820287
N-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 57820288
7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-2-amine
CID 57820434
N-[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methyl-3-pyridinyl]-7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 57820449

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-[(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide;N-(3-ethyl-2-pyridinyl)-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[[2-[(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide;N-(3-ethyl-2-pyridinyl)-N-methylmethanesulfonamide (CID 160931657) is N-[3-[[[2-[(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide;N-(3-ethyl-2-pyridinyl)-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[[2-[(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide;N-(3-ethyl-2-pyridinyl)-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[[2-[(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide;N-(3-ethyl-2-pyridinyl)-N-methylmethanesulfonamide is CCc1cccnc1N(C)S(C)(=O)=O.CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)C2CCCC3S2(=O)=O)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of N-[3-[[[2-[(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide;N-(3-ethyl-2-pyridinyl)-N-methylmethanesulfonamide?
The InChIKey is STISMKJXXIBINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O4S2.C9H14N2O2S/c1-33(38(2,34)35)22-14(5-4-10-28-22)12-29-21-18(24(25,26)27)13-30-23(32-21)31-15-8-9-16-17(11-15)20-7-3-6-19(16)39(20,36)37;1-4-8-6-5-7-10-9(8)11(2)14(3,12)13/h4-5,8-11,13,19-20H,3,6-7,12H2,1-2H3,(H2,29,30,31,32);5-7H,4H2,1-3H3.
What are the key properties of N-[3-[[[2-[(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide;N-(3-ethyl-2-pyridinyl)-N-methylmethanesulfonamide?
N-[3-[[[2-[(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide;N-(3-ethyl-2-pyridinyl)-N-methylmethanesulfonamide has a molecular weight of 796.92 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-[(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide;N-(3-ethyl-2-pyridinyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 160931657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).