2-N-(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)-4-N-[(2-propan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(2-ethylphenyl)-N-methylmethanesulfonamide

C35H41F3N6O4S2 — CID 159401089

IUPAC2-N-(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)-4-N-[(2-propan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(2-ethylphenyl)-N-methylmethanesulfonamide
SMILESCC(C)c1ncccc1CNc1nc(Nc2ccc3c(c2)C2CCCC3S2(=O)=O)ncc1C(F)(F)F.CCc1ccccc1N(C)S(C)(=O)=O
InChIInChI=1S/C25H26F3N5O2S.C10H15NO2S/c1-14(2)22-15(5-4-10-29-22)12-30-23-19(25(26,27)28)13-31-24(33-23)32-16-8-9-17-18(11-16)21-7-3-6-20(17)36(21,34)35;1-4-9-7-5-6-8-10(9)11(2)14(3,12)13/h4-5,8-11,13-14,20-21H,3,6-7,12H2,1-2H3,(H2,30,31,32,33);5-8H,4H2,1-3H3
InChIKeyLNIPXIGPTIJWIB-UHFFFAOYSA-N
MW730.88 g/mol
LogP7.71
Rot. Bonds9

About 2-N-(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)-4-N-[(2-propan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(2-ethylphenyl)-N-methylmethanesulfonamide

2-N-(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)-4-N-[(2-propan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(2-ethylphenyl)-N-methylmethanesulfonamide (PubChem CID 159401089) has the molecular formula C35H41F3N6O4S2 and a molecular weight of 730.88 g/mol. Its IUPAC name is 2-N-(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)-4-N-[(2-propan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(2-ethylphenyl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name2-N-(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)-4-N-[(2-propan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(2-ethylphenyl)-N-methylmethanesulfonamide
PubChem CID159401089
Molecular FormulaC35H41F3N6O4S2
Molecular Weight730.88 g/mol
Exact Mass730.26
IUPAC Name2-N-(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)-4-N-[(2-propan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(2-ethylphenyl)-N-methylmethanesulfonamide
SMILESCC(C)c1ncccc1CNc1nc(Nc2ccc3c(c2)C2CCCC3S2(=O)=O)ncc1C(F)(F)F.CCc1ccccc1N(C)S(C)(=O)=O
InChIInChI=1S/C25H26F3N5O2S.C10H15NO2S/c1-14(2)22-15(5-4-10-29-22)12-30-23-19(25(26,27)28)13-31-24(33-23)32-16-8-9-17-18(11-16)21-7-3-6-20(17)36(21,34)35;1-4-9-7-5-6-8-10(9)11(2)14(3,12)13/h4-5,8-11,13-14,20-21H,3,6-7,12H2,1-2H3,(H2,30,31,32,33);5-8H,4H2,1-3H3
InChIKeyLNIPXIGPTIJWIB-UHFFFAOYSA-N
XLogP7.71
TPSA134.25 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.88
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-[4-[[4-[4-(4-methylsulfonylpiperidin-1-yl)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide
CID 50943588
2-N-[4-(methylsulfonylmethyl)phenyl]-4-N-[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 44527199
2-(2-(methylsulfonyl)ethyl)-N-(4-(trifluoromethyl)phenyl)-7-(3-(trifluoromethyl)pyridin-2-yl)quinazolin-4-amine
CID 44587705
1-[2-[[4-(Dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]-4-(4-methylsulfonylpiperidin-1-yl)indole
CID 50943278
US10450297, Example 31
CID 57584524
US11649237, Example 188
CID 137525067
US11649237, Example 202
CID 142538972
US10087148, Example 29
CID 121378072
7-(8,8-difluoro-4-methyl-6,7-dihydro-5H-1,5-naphthyridin-3-yl)-N-[4-(methylsulfonylmethyl)phenyl]quinazolin-2-amine
CID 172451936
4-[1-[3-(dimethylamino)phenyl]-3-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propyl]pyrrolo[2,3-b]pyridin-6-yl]-2-fluoro-N-methylaniline
CID 177796917
4-N-(1-tert-butylsulfonylindol-6-yl)-2-N-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 156009114
7-ethylsulfonyl-N-[3-(5-fluoro-2-pyridinyl)-4-methylphenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 57493320

Frequently Asked Questions

What is the IUPAC name of 2-N-(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)-4-N-[(2-propan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(2-ethylphenyl)-N-methylmethanesulfonamide?
The IUPAC name of 2-N-(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)-4-N-[(2-propan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(2-ethylphenyl)-N-methylmethanesulfonamide (CID 159401089) is 2-N-(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)-4-N-[(2-propan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(2-ethylphenyl)-N-methylmethanesulfonamide.
What is the SMILES notation for 2-N-(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)-4-N-[(2-propan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(2-ethylphenyl)-N-methylmethanesulfonamide?
The canonical SMILES for 2-N-(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)-4-N-[(2-propan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(2-ethylphenyl)-N-methylmethanesulfonamide is CC(C)c1ncccc1CNc1nc(Nc2ccc3c(c2)C2CCCC3S2(=O)=O)ncc1C(F)(F)F.CCc1ccccc1N(C)S(C)(=O)=O.
What is the InChIKey of 2-N-(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)-4-N-[(2-propan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(2-ethylphenyl)-N-methylmethanesulfonamide?
The InChIKey is LNIPXIGPTIJWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2S.C10H15NO2S/c1-14(2)22-15(5-4-10-29-22)12-30-23-19(25(26,27)28)13-31-24(33-23)32-16-8-9-17-18(11-16)21-7-3-6-20(17)36(21,34)35;1-4-9-7-5-6-8-10(9)11(2)14(3,12)13/h4-5,8-11,13-14,20-21H,3,6-7,12H2,1-2H3,(H2,30,31,32,33);5-8H,4H2,1-3H3.
What are the key properties of 2-N-(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)-4-N-[(2-propan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(2-ethylphenyl)-N-methylmethanesulfonamide?
2-N-(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)-4-N-[(2-propan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(2-ethylphenyl)-N-methylmethanesulfonamide has a molecular weight of 730.88 g/mol, XLogP of 7.71, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(12,12-dioxo-12λ6-thiatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-4-yl)-4-N-[(2-propan-2-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;N-(2-ethylphenyl)-N-methylmethanesulfonamide is sourced from PubChem (CID 159401089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).