4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(4-pyrazol-1-ylphenyl)pyrimidine-4,6-diamine

C23H21F3N6O3S — CID 159810814

IUPAC4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(4-pyrazol-1-ylphenyl)pyrimidine-4,6-diamine
SMILESCCS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(-n4cccn4)cc3)ncn2)c1
InChIInChI=1S/C23H21F3N6O3S/c1-2-36(33,34)18-8-9-20(35-14-23(24,25)26)19(12-18)31-22-13-21(27-15-28-22)30-16-4-6-17(7-5-16)32-11-3-10-29-32/h3-13,15H,2,14H2,1H3,(H2,27,28,30,31)
InChIKeyNKZNYVIAIMBJGB-UHFFFAOYSA-N
MW518.52 g/mol
LogP4.88
Rot. Bonds9

About 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(4-pyrazol-1-ylphenyl)pyrimidine-4,6-diamine

4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(4-pyrazol-1-ylphenyl)pyrimidine-4,6-diamine (PubChem CID 159810814) has the molecular formula C23H21F3N6O3S and a molecular weight of 518.52 g/mol. Its IUPAC name is 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(4-pyrazol-1-ylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(4-pyrazol-1-ylphenyl)pyrimidine-4,6-diamine
PubChem CID159810814
Molecular FormulaC23H21F3N6O3S
Molecular Weight518.52 g/mol
Exact Mass518.13
IUPAC Name4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(4-pyrazol-1-ylphenyl)pyrimidine-4,6-diamine
SMILESCCS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(-n4cccn4)cc3)ncn2)c1
InChIInChI=1S/C23H21F3N6O3S/c1-2-36(33,34)18-8-9-20(35-14-23(24,25)26)19(12-18)31-22-13-21(27-15-28-22)30-16-4-6-17(7-5-16)32-11-3-10-29-32/h3-13,15H,2,14H2,1H3,(H2,27,28,30,31)
InChIKeyNKZNYVIAIMBJGB-UHFFFAOYSA-N
XLogP4.88
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(4-pyrazol-1-ylphenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(4-pyrazol-1-ylphenyl)pyrimidine-4,6-diamine (CID 159810814) is 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(4-pyrazol-1-ylphenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(4-pyrazol-1-ylphenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(4-pyrazol-1-ylphenyl)pyrimidine-4,6-diamine is CCS(=O)(=O)c1ccc(OCC(F)(F)F)c(Nc2cc(Nc3ccc(-n4cccn4)cc3)ncn2)c1.
What is the InChIKey of 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(4-pyrazol-1-ylphenyl)pyrimidine-4,6-diamine?
The InChIKey is NKZNYVIAIMBJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3S/c1-2-36(33,34)18-8-9-20(35-14-23(24,25)26)19(12-18)31-22-13-21(27-15-28-22)30-16-4-6-17(7-5-16)32-11-3-10-29-32/h3-13,15H,2,14H2,1H3,(H2,27,28,30,31).
What are the key properties of 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(4-pyrazol-1-ylphenyl)pyrimidine-4,6-diamine?
4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(4-pyrazol-1-ylphenyl)pyrimidine-4,6-diamine has a molecular weight of 518.52 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-ethylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]-6-N-(4-pyrazol-1-ylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 159810814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).