N-[4-(2,1,3-benzoxadiazol-5-ylmethylamino)cyclohexyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C32H32F4N8O5S — CID 69227006

IUPACN-[4-(2,1,3-benzoxadiazol-5-ylmethylamino)cyclohexyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C1CCC(NCc2ccc3nonc3c2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H31FN8O3S.C2HF3O2/c1-39(25-11-7-22(8-12-25)33-19-20-2-15-27-28(18-20)38-42-37-27)43(40,41)26-13-9-24(10-14-26)35-30-32-17-16-29(36-30)34-23-5-3-21(31)4-6-23;3-2(4,5)1(6)7/h2-6,9-10,13-18,22,25,33H,7-8,11-12,19H2,1H3,(H2,32,34,35,36);(H,6,7)
InChIKeyYSZCZLLPHOAMJR-UHFFFAOYSA-N
MW716.72 g/mol
LogP5.99
Rot. Bonds10

About N-[4-(2,1,3-benzoxadiazol-5-ylmethylamino)cyclohexyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid

N-[4-(2,1,3-benzoxadiazol-5-ylmethylamino)cyclohexyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 69227006) has the molecular formula C32H32F4N8O5S and a molecular weight of 716.72 g/mol. Its IUPAC name is N-[4-(2,1,3-benzoxadiazol-5-ylmethylamino)cyclohexyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(2,1,3-benzoxadiazol-5-ylmethylamino)cyclohexyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID69227006
Molecular FormulaC32H32F4N8O5S
Molecular Weight716.72 g/mol
Exact Mass716.22
IUPAC NameN-[4-(2,1,3-benzoxadiazol-5-ylmethylamino)cyclohexyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C1CCC(NCc2ccc3nonc3c2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H31FN8O3S.C2HF3O2/c1-39(25-11-7-22(8-12-25)33-19-20-2-15-27-28(18-20)38-42-37-27)43(40,41)26-13-9-24(10-14-26)35-30-32-17-16-29(36-30)34-23-5-3-21(31)4-6-23;3-2(4,5)1(6)7/h2-6,9-10,13-18,22,25,33H,7-8,11-12,19H2,1H3,(H2,32,34,35,36);(H,6,7)
InChIKeyYSZCZLLPHOAMJR-UHFFFAOYSA-N
XLogP5.99
TPSA175.47 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.72
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-[4-(2,1,3-benzoxadiazol-5-ylmethylamino)cyclohexyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[4-[[2-(methylamino)-3-pyridinyl]methylamino]cyclohexyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 69225888
N-(1-benzylpiperidin-4-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
CID 69118113
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-[1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]-N-methylbenzenesulfonamide
CID 143391644
N-(2-cyano-1-methyl-4,5,5a,6,7,8,9,9a-octahydropyrrolo[3,2-c]quinolin-8-yl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 158462983
4-[[4-(3,4-difluoroanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide
CID 87742117
N-(1,1-dihydroxythiolan-3-yl)-N-[2-(dimethylamino)ethyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 69229011
4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(2-sulfonylethyl)piperidin-4-yl]benzenesulfonamide;methane
CID 87742340
2-N-[4-[4-[(2,5-dimethylpyrazol-3-yl)methylamino]piperidin-1-yl]sulfonylphenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 59274781
N-(2-aminoethyl)-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 69229290
4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 59828510
4-[[4-(4-fluoro-3-methylanilino)pyrimidin-2-yl]amino]-N-methyl-N-[1-(1H-pyrazol-4-ylmethyl)piperidin-4-yl]benzenesulfonamide
CID 59828445
4-N-(4-fluorophenyl)-2-N-[4-[4-(quinolin-5-ylmethylamino)piperidin-1-yl]sulfonylphenyl]pyrimidine-2,4-diamine
CID 59274865

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,1,3-benzoxadiazol-5-ylmethylamino)cyclohexyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(2,1,3-benzoxadiazol-5-ylmethylamino)cyclohexyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 69227006) is N-[4-(2,1,3-benzoxadiazol-5-ylmethylamino)cyclohexyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(2,1,3-benzoxadiazol-5-ylmethylamino)cyclohexyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(2,1,3-benzoxadiazol-5-ylmethylamino)cyclohexyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is CN(C1CCC(NCc2ccc3nonc3c2)CC1)S(=O)(=O)c1ccc(Nc2nccc(Nc3ccc(F)cc3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(2,1,3-benzoxadiazol-5-ylmethylamino)cyclohexyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is YSZCZLLPHOAMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8O3S.C2HF3O2/c1-39(25-11-7-22(8-12-25)33-19-20-2-15-27-28(18-20)38-42-37-27)43(40,41)26-13-9-24(10-14-26)35-30-32-17-16-29(36-30)34-23-5-3-21(31)4-6-23;3-2(4,5)1(6)7/h2-6,9-10,13-18,22,25,33H,7-8,11-12,19H2,1H3,(H2,32,34,35,36);(H,6,7).
What are the key properties of N-[4-(2,1,3-benzoxadiazol-5-ylmethylamino)cyclohexyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
N-[4-(2,1,3-benzoxadiazol-5-ylmethylamino)cyclohexyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 716.72 g/mol, XLogP of 5.99, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,1,3-benzoxadiazol-5-ylmethylamino)cyclohexyl]-4-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69227006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).