3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]-3-propan-2-yloxyphenyl]propan-2-yl]benzonitrile

C27H30Cl2N4O3S — CID 155702162

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]-3-propan-2-yloxyphenyl]propan-2-yl]benzonitrile
SMILESCSNc1nccc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2OC(C)C)n1
InChIInChI=1S/C27H30Cl2N4O3S/c1-17(2)36-24-14-19(6-7-23(24)35-16-21-8-10-31-26(32-21)33-37-5)27(3,4)20-12-18(15-30)25(22(29)13-20)34-11-9-28/h6-8,10,12-14,17H,9,11,16H2,1-5H3,(H,31,32,33)
InChIKeyAZZPJDBAHQOVGJ-UHFFFAOYSA-N
MW561.54 g/mol
LogP7.00
Rot. Bonds12

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]-3-propan-2-yloxyphenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]-3-propan-2-yloxyphenyl]propan-2-yl]benzonitrile (PubChem CID 155702162) has the molecular formula C27H30Cl2N4O3S and a molecular weight of 561.54 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]-3-propan-2-yloxyphenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]-3-propan-2-yloxyphenyl]propan-2-yl]benzonitrile
PubChem CID155702162
Molecular FormulaC27H30Cl2N4O3S
Molecular Weight561.54 g/mol
Exact Mass560.14
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]-3-propan-2-yloxyphenyl]propan-2-yl]benzonitrile
SMILESCSNc1nccc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2OC(C)C)n1
InChIInChI=1S/C27H30Cl2N4O3S/c1-17(2)36-24-14-19(6-7-23(24)35-16-21-8-10-31-26(32-21)33-37-5)27(3,4)20-12-18(15-30)25(22(29)13-20)34-11-9-28/h6-8,10,12-14,17H,9,11,16H2,1-5H3,(H,31,32,33)
InChIKeyAZZPJDBAHQOVGJ-UHFFFAOYSA-N
XLogP7.00
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.54
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]-3-propan-2-yloxyphenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]-3-propan-2-yloxyphenyl]propan-2-yl]benzonitrile (CID 155702162) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]-3-propan-2-yloxyphenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]-3-propan-2-yloxyphenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]-3-propan-2-yloxyphenyl]propan-2-yl]benzonitrile is CSNc1nccc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2OC(C)C)n1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]-3-propan-2-yloxyphenyl]propan-2-yl]benzonitrile?
The InChIKey is AZZPJDBAHQOVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30Cl2N4O3S/c1-17(2)36-24-14-19(6-7-23(24)35-16-21-8-10-31-26(32-21)33-37-5)27(3,4)20-12-18(15-30)25(22(29)13-20)34-11-9-28/h6-8,10,12-14,17H,9,11,16H2,1-5H3,(H,31,32,33).
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]-3-propan-2-yloxyphenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]-3-propan-2-yloxyphenyl]propan-2-yl]benzonitrile has a molecular weight of 561.54 g/mol, XLogP of 7.00, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(methylsulfanylamino)pyrimidin-4-yl]methoxy]-3-propan-2-yloxyphenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 155702162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).