3-chloro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile;5-ethoxy-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;3-fluoro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile

C46H48ClF4N11O6S — CID 159563410

IUPAC3-chloro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile;5-ethoxy-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;3-fluoro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile
SMILESCCOc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC(C)C.Cc1c(Cl)ccc(Nc2ncnc(OC(C)C)c2F)c1C#N.Cc1c(F)ccc(Nc2ncnc(OC(C)C)c2F)c1C#N
InChIInChI=1S/C16H20FN3O4S.C15H14ClFN4O.C15H14F2N4O/c1-5-23-14-15(18-9-19-16(14)24-10(2)3)20-13-7-6-11(8-12(13)17)25(4,21)22;2*1-8(2)22-15-13(17)14(19-7-20-15)21-12-5-4-11(16)9(3)10(12)6-18/h6-10H,5H2,1-4H3,(H,18,19,20);2*4-5,7-8H,1-3H3,(H,19,20,21)
InChIKeyMGXFKWPXZOSSDL-UHFFFAOYSA-N
MW994.47 g/mol
LogP10.39
Rot. Bonds15

About 3-chloro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile;5-ethoxy-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;3-fluoro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile

3-chloro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile;5-ethoxy-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;3-fluoro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile (PubChem CID 159563410) has the molecular formula C46H48ClF4N11O6S and a molecular weight of 994.47 g/mol. Its IUPAC name is 3-chloro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile;5-ethoxy-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;3-fluoro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-chloro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile;5-ethoxy-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;3-fluoro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile
PubChem CID159563410
Molecular FormulaC46H48ClF4N11O6S
Molecular Weight994.47 g/mol
Exact Mass993.31
IUPAC Name3-chloro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile;5-ethoxy-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;3-fluoro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile
SMILESCCOc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC(C)C.Cc1c(Cl)ccc(Nc2ncnc(OC(C)C)c2F)c1C#N.Cc1c(F)ccc(Nc2ncnc(OC(C)C)c2F)c1C#N
InChIInChI=1S/C16H20FN3O4S.C15H14ClFN4O.C15H14F2N4O/c1-5-23-14-15(18-9-19-16(14)24-10(2)3)20-13-7-6-11(8-12(13)17)25(4,21)22;2*1-8(2)22-15-13(17)14(19-7-20-15)21-12-5-4-11(16)9(3)10(12)6-18/h6-10H,5H2,1-4H3,(H,18,19,20);2*4-5,7-8H,1-3H3,(H,19,20,21)
InChIKeyMGXFKWPXZOSSDL-UHFFFAOYSA-N
XLogP10.39
TPSA232.07 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.47
LogP ≤ 510.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 3-chloro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile;5-ethoxy-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;3-fluoro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile;5-ethoxy-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;3-fluoro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile?
The IUPAC name of 3-chloro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile;5-ethoxy-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;3-fluoro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile (CID 159563410) is 3-chloro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile;5-ethoxy-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;3-fluoro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile.
What is the SMILES notation for 3-chloro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile;5-ethoxy-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;3-fluoro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile?
The canonical SMILES for 3-chloro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile;5-ethoxy-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;3-fluoro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile is CCOc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC(C)C.Cc1c(Cl)ccc(Nc2ncnc(OC(C)C)c2F)c1C#N.Cc1c(F)ccc(Nc2ncnc(OC(C)C)c2F)c1C#N.
What is the InChIKey of 3-chloro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile;5-ethoxy-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;3-fluoro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile?
The InChIKey is MGXFKWPXZOSSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O4S.C15H14ClFN4O.C15H14F2N4O/c1-5-23-14-15(18-9-19-16(14)24-10(2)3)20-13-7-6-11(8-12(13)17)25(4,21)22;2*1-8(2)22-15-13(17)14(19-7-20-15)21-12-5-4-11(16)9(3)10(12)6-18/h6-10H,5H2,1-4H3,(H,18,19,20);2*4-5,7-8H,1-3H3,(H,19,20,21).
What are the key properties of 3-chloro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile;5-ethoxy-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;3-fluoro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile?
3-chloro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile;5-ethoxy-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;3-fluoro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile has a molecular weight of 994.47 g/mol, XLogP of 10.39, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile;5-ethoxy-N-(2-fluoro-4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-4-amine;3-fluoro-6-[(5-fluoro-6-propan-2-yloxypyrimidin-4-yl)amino]-2-methylbenzonitrile is sourced from PubChem (CID 159563410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).