2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-1-morpholin-4-ylethanone

C22H21FN4O4S — CID 90313129

IUPAC2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-1-morpholin-4-ylethanone
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)CC(=O)N3CCOCC3)cc2F)cn1
InChIInChI=1S/C22H21FN4O4S/c23-19-11-15(5-6-17(19)16-12-25-22(24)26-13-16)18-3-1-2-4-20(18)32(29,30)14-21(28)27-7-9-31-10-8-27/h1-6,11-13H,7-10,14H2,(H2,24,25,26)
InChIKeyACYBGYHMIYXZRD-UHFFFAOYSA-N
MW456.50 g/mol
LogP2.16
Rot. Bonds5

About 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-1-morpholin-4-ylethanone

2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-1-morpholin-4-ylethanone (PubChem CID 90313129) has the molecular formula C22H21FN4O4S and a molecular weight of 456.50 g/mol. Its IUPAC name is 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-1-morpholin-4-ylethanone
PubChem CID90313129
Molecular FormulaC22H21FN4O4S
Molecular Weight456.50 g/mol
Exact Mass456.13
IUPAC Name2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-1-morpholin-4-ylethanone
SMILESNc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)CC(=O)N3CCOCC3)cc2F)cn1
InChIInChI=1S/C22H21FN4O4S/c23-19-11-15(5-6-17(19)16-12-25-22(24)26-13-16)18-3-1-2-4-20(18)32(29,30)14-21(28)27-7-9-31-10-8-27/h1-6,11-13H,7-10,14H2,(H2,24,25,26)
InChIKeyACYBGYHMIYXZRD-UHFFFAOYSA-N
XLogP2.16
TPSA115.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-1-morpholin-4-ylethanone 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 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-1-morpholin-4-ylethanone (CID 90313129) is 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-1-morpholin-4-ylethanone is Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)CC(=O)N3CCOCC3)cc2F)cn1.
What is the InChIKey of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-1-morpholin-4-ylethanone?
The InChIKey is ACYBGYHMIYXZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4S/c23-19-11-15(5-6-17(19)16-12-25-22(24)26-13-16)18-3-1-2-4-20(18)32(29,30)14-21(28)27-7-9-31-10-8-27/h1-6,11-13H,7-10,14H2,(H2,24,25,26).
What are the key properties of 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-1-morpholin-4-ylethanone?
2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-1-morpholin-4-ylethanone has a molecular weight of 456.50 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-1-morpholin-4-ylethanone is sourced from PubChem (CID 90313129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).