5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile

C28H29N7O3S — CID 175181474

IUPAC5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile
SMILESCCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)cc2C#N)CC1
InChIInChI=1S/C28H29N7O3S/c1-4-39(36,37)35-14-12-34(13-15-35)25-8-7-24(18-23(25)19-30)32-28-31-11-9-26(33-28)38-27-20(2)16-22(6-5-10-29)17-21(27)3/h5-9,11,16-18H,4,12-15H2,1-3H3,(H,31,32,33)/b6-5+
InChIKeyAEXSVAYCVPXHRU-AATRIKPKSA-N
MW543.65 g/mol
LogP4.51
Rot. Bonds8

About 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile

5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile (PubChem CID 175181474) has the molecular formula C28H29N7O3S and a molecular weight of 543.65 g/mol. Its IUPAC name is 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile
PubChem CID175181474
Molecular FormulaC28H29N7O3S
Molecular Weight543.65 g/mol
Exact Mass543.21
IUPAC Name5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile
SMILESCCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)cc2C#N)CC1
InChIInChI=1S/C28H29N7O3S/c1-4-39(36,37)35-14-12-34(13-15-35)25-8-7-24(18-23(25)19-30)32-28-31-11-9-26(33-28)38-27-20(2)16-22(6-5-10-29)17-21(27)3/h5-9,11,16-18H,4,12-15H2,1-3H3,(H,31,32,33)/b6-5+
InChIKeyAEXSVAYCVPXHRU-AATRIKPKSA-N
XLogP4.51
TPSA135.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.65
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[4-(2-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-methylsulfonylpiperazin-1-yl)benzonitrile
CID 175176125
(E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
CID 177371183
4-[[4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]-N,N-dimethyl-1,4-diazepane-1-sulfonamide
CID 162651489
4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 175741945
4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 172852325
(E)-3-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile
CID 155678386
(E)-3-[3,5-dimethyl-4-[[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]-5,7-dihydrofuro[3,4-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enenitrile
CID 166634707
(E)-N-butyl-3-[3,5-dimethyl-4-[2-[4-(methylamino)anilino]pyrimidin-4-yl]oxyphenyl]-N-methylprop-2-enamide
CID 163730802
4-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-3-nitro-2-pyridinyl]amino]benzonitrile
CID 46191048
4-[[3-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-1-ethyl-6-oxo-1,2,4-triazin-5-yl]amino]benzonitrile
CID 143179990
N-[1-[[4-[[4-[4-(1-cyanoethenyl)-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]phenyl]methyl]piperidin-4-yl]methanesulfonamide
CID 146000565
2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile
CID 164615706

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile?
The IUPAC name of 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile (CID 175181474) is 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile.
What is the SMILES notation for 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile?
The canonical SMILES for 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile is CCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)cc2C#N)CC1.
What is the InChIKey of 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile?
The InChIKey is AEXSVAYCVPXHRU-AATRIKPKSA-N. The full InChI is InChI=1S/C28H29N7O3S/c1-4-39(36,37)35-14-12-34(13-15-35)25-8-7-24(18-23(25)19-30)32-28-31-11-9-26(33-28)38-27-20(2)16-22(6-5-10-29)17-21(27)3/h5-9,11,16-18H,4,12-15H2,1-3H3,(H,31,32,33)/b6-5+.
What are the key properties of 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile?
5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile has a molecular weight of 543.65 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile is sourced from PubChem (CID 175181474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).