5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine

C21H17F2N3O3S — CID 121284390

IUPAC5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
SMILESCc1cc(CS(C)(=O)=O)cc(Nc2ncc(F)c(-c3ccc(F)c4ccoc34)n2)c1
InChIInChI=1S/C21H17F2N3O3S/c1-12-7-13(11-30(2,27)28)9-14(8-12)25-21-24-10-18(23)19(26-21)16-3-4-17(22)15-5-6-29-20(15)16/h3-10H,11H2,1-2H3,(H,24,25,26)
InChIKeyAULDUFVLZQNYJD-UHFFFAOYSA-N
MW429.45 g/mol
LogP4.76
Rot. Bonds5

About 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine

5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine (PubChem CID 121284390) has the molecular formula C21H17F2N3O3S and a molecular weight of 429.45 g/mol. Its IUPAC name is 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
PubChem CID121284390
Molecular FormulaC21H17F2N3O3S
Molecular Weight429.45 g/mol
Exact Mass429.10
IUPAC Name5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
SMILESCc1cc(CS(C)(=O)=O)cc(Nc2ncc(F)c(-c3ccc(F)c4ccoc34)n2)c1
InChIInChI=1S/C21H17F2N3O3S/c1-12-7-13(11-30(2,27)28)9-14(8-12)25-21-24-10-18(23)19(26-21)16-3-4-17(22)15-5-6-29-20(15)16/h3-10H,11H2,1-2H3,(H,24,25,26)
InChIKeyAULDUFVLZQNYJD-UHFFFAOYSA-N
XLogP4.76
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine (CID 121284390) is 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine is Cc1cc(CS(C)(=O)=O)cc(Nc2ncc(F)c(-c3ccc(F)c4ccoc34)n2)c1.
What is the InChIKey of 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
The InChIKey is AULDUFVLZQNYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O3S/c1-12-7-13(11-30(2,27)28)9-14(8-12)25-21-24-10-18(23)19(26-21)16-3-4-17(22)15-5-6-29-20(15)16/h3-10H,11H2,1-2H3,(H,24,25,26).
What are the key properties of 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine?
5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine has a molecular weight of 429.45 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-fluoro-1-benzofuran-7-yl)-N-[3-methyl-5-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 121284390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).