5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-methylsulfonylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C19H17ClF4N6O6S2 — CID 71139805

IUPAC5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-methylsulfonylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1cc(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c(S(C)(=O)=O)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16ClFN6O4S2.C2HF3O2/c1-20-31(28,29)13-6-12(14(5-11(13)19)30(2,26)27)24-16-7-17(23-9-22-16)25-15-4-3-10(18)8-21-15;3-2(4,5)1(6)7/h3-9,20H,1-2H3,(H2,21,22,23,24,25);(H,6,7)
InChIKeyHHWFNSFRQOCSIF-UHFFFAOYSA-N
MW600.96 g/mol
LogP3.10
Rot. Bonds7

About 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-methylsulfonylbenzenesulfonamide;2,2,2-trifluoroacetic acid

5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-methylsulfonylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 71139805) has the molecular formula C19H17ClF4N6O6S2 and a molecular weight of 600.96 g/mol. Its IUPAC name is 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-methylsulfonylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-methylsulfonylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID71139805
Molecular FormulaC19H17ClF4N6O6S2
Molecular Weight600.96 g/mol
Exact Mass600.03
IUPAC Name5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-methylsulfonylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCNS(=O)(=O)c1cc(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c(S(C)(=O)=O)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16ClFN6O4S2.C2HF3O2/c1-20-31(28,29)13-6-12(14(5-11(13)19)30(2,26)27)24-16-7-17(23-9-22-16)25-15-4-3-10(18)8-21-15;3-2(4,5)1(6)7/h3-9,20H,1-2H3,(H2,21,22,23,24,25);(H,6,7)
InChIKeyHHWFNSFRQOCSIF-UHFFFAOYSA-N
XLogP3.10
TPSA180.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.96
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-N-methyl-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 89306733
4-tert-butylsulfonyl-3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138522
3-[[6-(4-chloroanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71138587
[[4-chloro-3-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89307016
4-N-(2-chloro-5-ethylsulfonylphenyl)-6-N-(5-chloro-2-pyridinyl)pyrimidine-4,6-diamine
CID 147755411
[[3-[[6-[(5-cyano-2-pyridinyl)amino]pyrimidin-4-yl]amino]-4-methylsulfonylphenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306874
N'-(5-chloro-2-pyridinyl)oxamide;2,2,2-trifluoroacetic acid
CID 175200549
3-[[6-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139521
6-(4-chloro-2-fluoroanilino)pyridine-3-carboxylic acid
CID 54954335
[[4-fluoro-3-[[6-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]amino]phenyl]sulfonyl-methylamino] 2,2,2-trifluoroacetate
CID 89306654
4-N-(5-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-4,6-diamine
CID 80778536
3-[[6-(4-chloro-3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 71139234

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-methylsulfonylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-methylsulfonylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 71139805) is 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-methylsulfonylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-methylsulfonylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-methylsulfonylbenzenesulfonamide;2,2,2-trifluoroacetic acid is CNS(=O)(=O)c1cc(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c(S(C)(=O)=O)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-methylsulfonylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is HHWFNSFRQOCSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN6O4S2.C2HF3O2/c1-20-31(28,29)13-6-12(14(5-11(13)19)30(2,26)27)24-16-7-17(23-9-22-16)25-15-4-3-10(18)8-21-15;3-2(4,5)1(6)7/h3-9,20H,1-2H3,(H2,21,22,23,24,25);(H,6,7).
What are the key properties of 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-methylsulfonylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-methylsulfonylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 600.96 g/mol, XLogP of 3.10, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[(5-chloro-2-pyridinyl)amino]pyrimidin-4-yl]amino]-2-fluoro-N-methyl-4-methylsulfonylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71139805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).