N-[2-(4-cyanoanilino)pyrimidin-4-yl]-N-[4-(4-cyanophenyl)-2,6-difluorophenyl]ethanesulfonamide

C26H18F2N6O2S — CID 164627255

IUPACN-[2-(4-cyanoanilino)pyrimidin-4-yl]-N-[4-(4-cyanophenyl)-2,6-difluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C26H18F2N6O2S/c1-2-37(35,36)34(24-11-12-31-26(33-24)32-21-9-5-18(16-30)6-10-21)25-22(27)13-20(14-23(25)28)19-7-3-17(15-29)4-8-19/h3-14H,2H2,1H3,(H,31,32,33)
InChIKeyIKBQDCYGKBPQCS-UHFFFAOYSA-N
MW516.53 g/mol
LogP5.40
Rot. Bonds7

About N-[2-(4-cyanoanilino)pyrimidin-4-yl]-N-[4-(4-cyanophenyl)-2,6-difluorophenyl]ethanesulfonamide

N-[2-(4-cyanoanilino)pyrimidin-4-yl]-N-[4-(4-cyanophenyl)-2,6-difluorophenyl]ethanesulfonamide (PubChem CID 164627255) has the molecular formula C26H18F2N6O2S and a molecular weight of 516.53 g/mol. Its IUPAC name is N-[2-(4-cyanoanilino)pyrimidin-4-yl]-N-[4-(4-cyanophenyl)-2,6-difluorophenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-cyanoanilino)pyrimidin-4-yl]-N-[4-(4-cyanophenyl)-2,6-difluorophenyl]ethanesulfonamide
PubChem CID164627255
Molecular FormulaC26H18F2N6O2S
Molecular Weight516.53 g/mol
Exact Mass516.12
IUPAC NameN-[2-(4-cyanoanilino)pyrimidin-4-yl]-N-[4-(4-cyanophenyl)-2,6-difluorophenyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F
InChIInChI=1S/C26H18F2N6O2S/c1-2-37(35,36)34(24-11-12-31-26(33-24)32-21-9-5-18(16-30)6-10-21)25-22(27)13-20(14-23(25)28)19-7-3-17(15-29)4-8-19/h3-14H,2H2,1H3,(H,31,32,33)
InChIKeyIKBQDCYGKBPQCS-UHFFFAOYSA-N
XLogP5.40
TPSA122.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(4-cyanoanilino)pyrimidin-4-yl]-N-[4-(4-cyanophenyl)-2,6-difluorophenyl]ethanesulfonamide with MolForge

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Related Compounds

4-({4-[(2-Fluoro-5-methylphenyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 6539017
Urea isostere 14
CID 5329820
Urea isostere 15
CID 5329821
Urea deriv. 18
CID 5329824
N-{5-[(2-{[3,5-difluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]-2-fluorophenyl}-2-methylpropane-2-sulfonamide
CID 149370917
N-{2-fluoro-5-[(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-5-methylpyrimidin-4-yl)amino]phenyl}-2-methylpropane-2-sulfonamide
CID 149619121
N~4~-[1-(tert-butylsulfonyl)-2,3-dihydro-1H-indol-6-yl]-N~2~-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 149905725
4-[[4-(2,6-Difluoro-4-pyridin-4-ylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 162510843
Urea deriv. 17
CID 5329823
4-(4-(1-(2,6-Difluorophenyl)ethyl)pyrimidin-2-ylamino)benzonitrile
CID 52952628
4-(4-(1-(2,6-Difluorophenyl)ethyl)-5-methylpyrimidin-2-ylamino)benzonitrile
CID 52952629
4-[[2-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-anilino]-5-fluoro-pyrimidin-4-yl]amino]benzonitrile
CID 73776229

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyanoanilino)pyrimidin-4-yl]-N-[4-(4-cyanophenyl)-2,6-difluorophenyl]ethanesulfonamide?
The IUPAC name of N-[2-(4-cyanoanilino)pyrimidin-4-yl]-N-[4-(4-cyanophenyl)-2,6-difluorophenyl]ethanesulfonamide (CID 164627255) is N-[2-(4-cyanoanilino)pyrimidin-4-yl]-N-[4-(4-cyanophenyl)-2,6-difluorophenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-(4-cyanoanilino)pyrimidin-4-yl]-N-[4-(4-cyanophenyl)-2,6-difluorophenyl]ethanesulfonamide?
The canonical SMILES for N-[2-(4-cyanoanilino)pyrimidin-4-yl]-N-[4-(4-cyanophenyl)-2,6-difluorophenyl]ethanesulfonamide is CCS(=O)(=O)N(c1ccnc(Nc2ccc(C#N)cc2)n1)c1c(F)cc(-c2ccc(C#N)cc2)cc1F.
What is the InChIKey of N-[2-(4-cyanoanilino)pyrimidin-4-yl]-N-[4-(4-cyanophenyl)-2,6-difluorophenyl]ethanesulfonamide?
The InChIKey is IKBQDCYGKBPQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N6O2S/c1-2-37(35,36)34(24-11-12-31-26(33-24)32-21-9-5-18(16-30)6-10-21)25-22(27)13-20(14-23(25)28)19-7-3-17(15-29)4-8-19/h3-14H,2H2,1H3,(H,31,32,33).
What are the key properties of N-[2-(4-cyanoanilino)pyrimidin-4-yl]-N-[4-(4-cyanophenyl)-2,6-difluorophenyl]ethanesulfonamide?
N-[2-(4-cyanoanilino)pyrimidin-4-yl]-N-[4-(4-cyanophenyl)-2,6-difluorophenyl]ethanesulfonamide has a molecular weight of 516.53 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyanoanilino)pyrimidin-4-yl]-N-[4-(4-cyanophenyl)-2,6-difluorophenyl]ethanesulfonamide is sourced from PubChem (CID 164627255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).