(E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile

C28H32N6O3S — CID 177371183

IUPAC(E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)C(C)C)CC3)cc2)n1
InChIInChI=1S/C28H32N6O3S/c1-20(2)38(35,36)34-16-14-33(15-17-34)25-9-7-24(8-10-25)31-28-30-13-11-26(32-28)37-27-21(3)18-23(6-5-12-29)19-22(27)4/h5-11,13,18-20H,14-17H2,1-4H3,(H,30,31,32)/b6-5+
InChIKeyOQLFZLBTPCDLCF-AATRIKPKSA-N
MW532.67 g/mol
LogP5.03
Rot. Bonds8

About (E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile

(E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile (PubChem CID 177371183) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is (E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
PubChem CID177371183
Molecular FormulaC28H32N6O3S
Molecular Weight532.67 g/mol
Exact Mass532.23
IUPAC Name(E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
SMILESCc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)C(C)C)CC3)cc2)n1
InChIInChI=1S/C28H32N6O3S/c1-20(2)38(35,36)34-16-14-33(15-17-34)25-9-7-24(8-10-25)31-28-30-13-11-26(32-28)37-27-21(3)18-23(6-5-12-29)19-22(27)4/h5-11,13,18-20H,14-17H2,1-4H3,(H,30,31,32)/b6-5+
InChIKeyOQLFZLBTPCDLCF-AATRIKPKSA-N
XLogP5.03
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.67
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
5-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]-2-(4-ethylsulfonylpiperazin-1-yl)benzonitrile
CID 175181474
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
(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)-3-[4-(2-chloropyrimidin-4-yl)oxy-3,5-dimethylphenyl]prop-2-enenitrile
CID 155678386
4-[4-[[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino]-2-fluorophenyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 175741945
4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)piperidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine
CID 166627055
4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)pyrrolidin-1-yl]anilino]-5,7-dihydrofuro[3,4-d]pyrimidine
CID 166632713
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile;hydron
CID 70678951
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenoxypyrimidin-2-amine
CID 172514967
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzamide
CID 129011928
(E)-N-butyl-3-[3,5-dimethyl-4-[2-[4-(methylamino)anilino]pyrimidin-4-yl]oxyphenyl]-N-methylprop-2-enamide
CID 163730802

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile (CID 177371183) is (E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCN(S(=O)(=O)C(C)C)CC3)cc2)n1.
What is the InChIKey of (E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
The InChIKey is OQLFZLBTPCDLCF-AATRIKPKSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-20(2)38(35,36)34-16-14-33(15-17-34)25-9-7-24(8-10-25)31-28-30-13-11-26(32-28)37-27-21(3)18-23(6-5-12-29)19-22(27)4/h5-11,13,18-20H,14-17H2,1-4H3,(H,30,31,32)/b6-5+.
What are the key properties of (E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile?
(E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile has a molecular weight of 532.67 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dimethyl-4-[2-[4-(4-propan-2-ylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 177371183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).