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

C66H58ClF9N24O6S3 — CID 157456684

IUPAC2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;bis(N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide);2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine
SMILESCNS(=O)(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNS(=O)(=O)c1ccccc1Nc1cc(Nc2cc(-c3cncnc3)nc(C)n2)ncc1C(F)(F)F.CNS(=O)(=O)c1ccccc1Nc1cc(Nc2cc(-c3cncnc3)nc(C)n2)ncc1C(F)(F)F.Cc1nc(N)cc(-c2cncnc2)n1
InChIInChI=1S/2C22H19F3N8O2S.C13H11ClF3N3O2S.C9H9N5/c2*1-13-30-17(14-9-27-12-28-10-14)7-21(31-13)33-20-8-18(15(11-29-20)22(23,24)25)32-16-5-3-4-6-19(16)36(34,35)26-2;1-18-23(21,22)11-5-3-2-4-9(11)20-10-6-12(14)19-7-8(10)13(15,16)17;1-6-13-8(2-9(10)14-6)7-3-11-5-12-4-7/h2*3-12,26H,1-2H3,(H2,29,30,31,32,33);2-7,18H,1H3,(H,19,20);2-5H,1H3,(H2,10,13,14)
InChIKeyBTLBEKKPVSHQFK-UHFFFAOYSA-N
MW1585.99 g/mol
LogP12.33
Rot. Bonds19

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

2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;bis(N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide);2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine (PubChem CID 157456684) has the molecular formula C66H58ClF9N24O6S3 and a molecular weight of 1585.99 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;bis(N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide);2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;bis(N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide);2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine
PubChem CID157456684
Molecular FormulaC66H58ClF9N24O6S3
Molecular Weight1585.99 g/mol
Exact Mass1584.37
IUPAC Name2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;bis(N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide);2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine
SMILESCNS(=O)(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNS(=O)(=O)c1ccccc1Nc1cc(Nc2cc(-c3cncnc3)nc(C)n2)ncc1C(F)(F)F.CNS(=O)(=O)c1ccccc1Nc1cc(Nc2cc(-c3cncnc3)nc(C)n2)ncc1C(F)(F)F.Cc1nc(N)cc(-c2cncnc2)n1
InChIInChI=1S/2C22H19F3N8O2S.C13H11ClF3N3O2S.C9H9N5/c2*1-13-30-17(14-9-27-12-28-10-14)7-21(31-13)33-20-8-18(15(11-29-20)22(23,24)25)32-16-5-3-4-6-19(16)36(34,35)26-2;1-18-23(21,22)11-5-3-2-4-9(11)20-10-6-12(14)19-7-8(10)13(15,16)17;1-6-13-8(2-9(10)14-6)7-3-11-5-12-4-7/h2*3-12,26H,1-2H3,(H2,29,30,31,32,33);2-7,18H,1H3,(H,19,20);2-5H,1H3,(H2,10,13,14)
InChIKeyBTLBEKKPVSHQFK-UHFFFAOYSA-N
XLogP12.33
TPSA418.03 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds19
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001585.99
LogP ≤ 512.33
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-methylbenzenesulfonamide;bis(N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide);2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine 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
US10450297, Example 61
CID 57584602
N-{6-chloro-4-methyl-2'-[(2-methylpyrimidin-4-yl)amino]-3,4'-bipyridin-5-yl}-2,4-difluorobenzenesulfonamide
CID 118237918
N-{6-chloro-5'-fluoro-4-methyl-2'-[(2-methylpyrimidin-4-yl)amino]-3,4'-bipyridin-5-yl}-2,4-difluorobenzenesulfonamide
CID 118238015
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-ethyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 118249421
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
US11912668, Example 90
CID 163369490

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;bis(N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide);2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine?
The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;bis(N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide);2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine (CID 157456684) is 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;bis(N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide);2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;bis(N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide);2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine?
The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;bis(N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide);2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine is CNS(=O)(=O)c1ccccc1Nc1cc(Cl)ncc1C(F)(F)F.CNS(=O)(=O)c1ccccc1Nc1cc(Nc2cc(-c3cncnc3)nc(C)n2)ncc1C(F)(F)F.CNS(=O)(=O)c1ccccc1Nc1cc(Nc2cc(-c3cncnc3)nc(C)n2)ncc1C(F)(F)F.Cc1nc(N)cc(-c2cncnc2)n1.
What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;bis(N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide);2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine?
The InChIKey is BTLBEKKPVSHQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H19F3N8O2S.C13H11ClF3N3O2S.C9H9N5/c2*1-13-30-17(14-9-27-12-28-10-14)7-21(31-13)33-20-8-18(15(11-29-20)22(23,24)25)32-16-5-3-4-6-19(16)36(34,35)26-2;1-18-23(21,22)11-5-3-2-4-9(11)20-10-6-12(14)19-7-8(10)13(15,16)17;1-6-13-8(2-9(10)14-6)7-3-11-5-12-4-7/h2*3-12,26H,1-2H3,(H2,29,30,31,32,33);2-7,18H,1H3,(H,19,20);2-5H,1H3,(H2,10,13,14).
What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;bis(N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide);2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine?
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzenesulfonamide;bis(N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide);2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine has a molecular weight of 1585.99 g/mol, XLogP of 12.33, 19 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-methylbenzenesulfonamide;bis(N-methyl-2-[[2-[(2-methyl-6-pyrimidin-5-ylpyrimidin-4-yl)amino]-5-(trifluoromethyl)-4-pyridinyl]amino]benzenesulfonamide);2-methyl-6-pyrimidin-5-ylpyrimidin-4-amine is sourced from PubChem (CID 157456684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).