2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;methane;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide)

C73H74ClF9N24O6S3 — CID 159788825

IUPAC2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;methane;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide)
SMILESC.CC(C)NS(=O)(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.Cc1nc(N)cc(-c2cncnc2)n1.Cc1nc(Nc2cc(Nc3ccccc3S(=O)(=O)NC(C)C)c(C(F)(F)F)cn2)cc(-c2cncnc2)n1.Cc1nc(Nc2cc(Nc3ccccc3S(=O)(=O)NC(C)C)c(C(F)(F)F)cn2)cc(-c2cncnc2)n1
InChIInChI=1S/2C24H23F3N8O2S.C15H15ClF3N3O2S.C9H9N5.CH4/c2*1-14(2)35-38(36,37)21-7-5-4-6-18(21)33-20-9-22(30-12-17(20)24(25,26)27)34-23-8-19(31-15(3)32-23)16-10-28-13-29-11-16;1-9(2)22-25(23,24)13-6-4-3-5-11(13)21-12-7-14(16)20-8-10(12)15(17,18)19;1-6-13-8(2-9(10)14-6)7-3-11-5-12-4-7;/h2*4-14,35H,1-3H3,(H2,30,31,32,33,34);3-9,22H,1-2H3,(H,20,21);2-5H,1H3,(H2,10,13,14);1H4
InChIKeyNIHJAOWMDGQCND-UHFFFAOYSA-N
MW1686.19 g/mol
LogP15.30
Rot. Bonds22

About 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;methane;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide)

2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;methane;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide) (PubChem CID 159788825) has the molecular formula C73H74ClF9N24O6S3 and a molecular weight of 1686.19 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;methane;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide).

Molecular Properties

Compound Name2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;methane;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide)
PubChem CID159788825
Molecular FormulaC73H74ClF9N24O6S3
Molecular Weight1686.19 g/mol
Exact Mass1684.49
IUPAC Name2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;methane;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide)
SMILESC.CC(C)NS(=O)(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.Cc1nc(N)cc(-c2cncnc2)n1.Cc1nc(Nc2cc(Nc3ccccc3S(=O)(=O)NC(C)C)c(C(F)(F)F)cn2)cc(-c2cncnc2)n1.Cc1nc(Nc2cc(Nc3ccccc3S(=O)(=O)NC(C)C)c(C(F)(F)F)cn2)cc(-c2cncnc2)n1
InChIInChI=1S/2C24H23F3N8O2S.C15H15ClF3N3O2S.C9H9N5.CH4/c2*1-14(2)35-38(36,37)21-7-5-4-6-18(21)33-20-9-22(30-12-17(20)24(25,26)27)34-23-8-19(31-15(3)32-23)16-10-28-13-29-11-16;1-9(2)22-25(23,24)13-6-4-3-5-11(13)21-12-7-14(16)20-8-10(12)15(17,18)19;1-6-13-8(2-9(10)14-6)7-3-11-5-12-4-7;/h2*4-14,35H,1-3H3,(H2,30,31,32,33,34);3-9,22H,1-2H3,(H,20,21);2-5H,1H3,(H2,10,13,14);1H4
InChIKeyNIHJAOWMDGQCND-UHFFFAOYSA-N
XLogP15.30
TPSA418.03 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001686.19
LogP ≤ 515.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;methane;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide) with MolForge

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Related Compounds

N-(5-(3-(4-Amino-6-methyl-1,3,5-triazin-2-YL)pyridin-2-ylamino)-2-chloropyridin-3-YL)-4-fluorobenzenesulfonamide
CID 59548448
N-[5-[[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-chloro-2-pyridinyl]amino]-2-chloro-3-pyridinyl]pyridine-3-sulfonamide
CID 71450647
N-[2-chloro-5-[2-[(2,6-dimethylpyrimidin-4-yl)amino]-4-pyridinyl]-4-methyl-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118249202
N-[2-chloro-4-methyl-5-[2-[(2-phenylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118249279
N-[2-chloro-4-methyl-5-[2-[(4-methylpyrimidin-2-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118302652
2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 117075582
N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 117075586
2-chloro-N-(5-((E)-2-(2-(((1r,4r)-4-(dimethylamino)cyclohexyl)amino)pyrimidin-5-yl)vinyl)-6-methylpyridin-2-yl)-4-fluorobenzenesulfonamide
CID 146671934
2-chloro-N-(5-((E)-2-(2-(((1r,4r)-4-(dimethylamino)cyclohexyl)amino)pyrimidin-5-yl)vinyl)-6-methylpyridin-2-yl)-3,4-difluorobenzenesulfonamide
CID 153110410
2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide
CID 58154968
N-methyl-2-[[2-[(2-methyl-6-pyridin-3-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide
CID 58155016
2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)pyridin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 58155100

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;methane;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide)?
The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;methane;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide) (CID 159788825) is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;methane;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide).
What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;methane;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide)?
The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;methane;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide) is C.CC(C)NS(=O)(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.Cc1nc(N)cc(-c2cncnc2)n1.Cc1nc(Nc2cc(Nc3ccccc3S(=O)(=O)NC(C)C)c(C(F)(F)F)cn2)cc(-c2cncnc2)n1.Cc1nc(Nc2cc(Nc3ccccc3S(=O)(=O)NC(C)C)c(C(F)(F)F)cn2)cc(-c2cncnc2)n1.
What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;methane;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide)?
The InChIKey is NIHJAOWMDGQCND-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H23F3N8O2S.C15H15ClF3N3O2S.C9H9N5.CH4/c2*1-14(2)35-38(36,37)21-7-5-4-6-18(21)33-20-9-22(30-12-17(20)24(25,26)27)34-23-8-19(31-15(3)32-23)16-10-28-13-29-11-16;1-9(2)22-25(23,24)13-6-4-3-5-11(13)21-12-7-14(16)20-8-10(12)15(17,18)19;1-6-13-8(2-9(10)14-6)7-3-11-5-12-4-7;/h2*4-14,35H,1-3H3,(H2,30,31,32,33,34);3-9,22H,1-2H3,(H,20,21);2-5H,1H3,(H2,10,13,14);1H4.
What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;methane;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide)?
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;methane;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide) has a molecular weight of 1686.19 g/mol, XLogP of 15.30, 22 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide;methane;2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine;bis(2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]-N-propan-2-ylbenzenesulfonamide) is sourced from PubChem (CID 159788825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).