(E)-3-[4-[2-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile

C27H29FN6O3S — CID 177371182

IUPAC(E)-3-[4-[2-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)cc2F)CC1
InChIInChI=1S/C27H29FN6O3S/c1-4-38(35,36)34-14-12-33(13-15-34)24-8-7-22(18-23(24)28)31-27-30-11-9-25(32-27)37-26-19(2)16-21(6-5-10-29)17-20(26)3/h5-9,11,16-18H,4,12-15H2,1-3H3,(H,30,31,32)/b6-5+
InChIKeyUSHVLSMBAGVIPM-AATRIKPKSA-N
MW536.63 g/mol
LogP4.78
Rot. Bonds8

About (E)-3-[4-[2-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile

(E)-3-[4-[2-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile (PubChem CID 177371182) has the molecular formula C27H29FN6O3S and a molecular weight of 536.63 g/mol. Its IUPAC name is (E)-3-[4-[2-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[2-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
PubChem CID177371182
Molecular FormulaC27H29FN6O3S
Molecular Weight536.63 g/mol
Exact Mass536.20
IUPAC Name(E)-3-[4-[2-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile
SMILESCCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)cc2F)CC1
InChIInChI=1S/C27H29FN6O3S/c1-4-38(35,36)34-14-12-33(13-15-34)24-8-7-22(18-23(24)28)31-27-30-11-9-25(32-27)37-26-19(2)16-21(6-5-10-29)17-20(26)3/h5-9,11,16-18H,4,12-15H2,1-3H3,(H,30,31,32)/b6-5+
InChIKeyUSHVLSMBAGVIPM-AATRIKPKSA-N
XLogP4.78
TPSA111.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.78
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[2-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile (CID 177371182) is (E)-3-[4-[2-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[2-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[2-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile is CCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)cc2F)CC1.
What is the InChIKey of (E)-3-[4-[2-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
The InChIKey is USHVLSMBAGVIPM-AATRIKPKSA-N. The full InChI is InChI=1S/C27H29FN6O3S/c1-4-38(35,36)34-14-12-33(13-15-34)24-8-7-22(18-23(24)28)31-27-30-11-9-25(32-27)37-26-19(2)16-21(6-5-10-29)17-20(26)3/h5-9,11,16-18H,4,12-15H2,1-3H3,(H,30,31,32)/b6-5+.
What are the key properties of (E)-3-[4-[2-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile?
(E)-3-[4-[2-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile has a molecular weight of 536.63 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[4-(4-ethylsulfonylpiperazin-1-yl)-3-fluoroanilino]pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-enenitrile is sourced from PubChem (CID 177371182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).