N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfanylethyl]benzamide

C25H21FN4OS — CID 90313750

IUPACN-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfanylethyl]benzamide
SMILESNc1ncc(-c2ccc(-c3ccccc3SCCNC(=O)c3ccccc3)cc2F)cn1
InChIInChI=1S/C25H21FN4OS/c26-22-14-18(10-11-20(22)19-15-29-25(27)30-16-19)21-8-4-5-9-23(21)32-13-12-28-24(31)17-6-2-1-3-7-17/h1-11,14-16H,12-13H2,(H,28,31)(H2,27,29,30)
InChIKeyUZWKTQONYRPFDS-UHFFFAOYSA-N
MW444.54 g/mol
LogP5.05
Rot. Bonds7

About N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfanylethyl]benzamide

N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfanylethyl]benzamide (PubChem CID 90313750) has the molecular formula C25H21FN4OS and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfanylethyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfanylethyl]benzamide
PubChem CID90313750
Molecular FormulaC25H21FN4OS
Molecular Weight444.54 g/mol
Exact Mass444.14
IUPAC NameN-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfanylethyl]benzamide
SMILESNc1ncc(-c2ccc(-c3ccccc3SCCNC(=O)c3ccccc3)cc2F)cn1
InChIInChI=1S/C25H21FN4OS/c26-22-14-18(10-11-20(22)19-15-29-25(27)30-16-19)21-8-4-5-9-23(21)32-13-12-28-24(31)17-6-2-1-3-7-17/h1-11,14-16H,12-13H2,(H,28,31)(H2,27,29,30)
InChIKeyUZWKTQONYRPFDS-UHFFFAOYSA-N
XLogP5.05
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfanylethyl]benzamide with MolForge

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

Launch Full Analysis

Related Compounds

5-[2-fluoro-4-(2-methylsulfanylphenyl)phenyl]pyrimidin-2-amine
CID 144679120
2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylamino]propanoic acid
CID 123453367
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 90314186
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 90313500
1-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenoxy]propan-2-one
CID 123818234
2-amino-N-[3-[4-(2-fluorophenyl)phenyl]propyl]pyrimidine-5-carboxamide
CID 138674577
2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylacetamide
CID 90313950
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1-dihydroxypropan-2-yl]benzenesulfonamide
CID 137396116
5-[2-fluoro-4-(2-methylsulfinylphenyl)phenyl]pyrimidin-2-amine
CID 137396080
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 90314561
2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanamide
CID 90314595
N-[2-[5-(2-fluorophenyl)pyrimidin-2-yl]oxyethyl]-4-methylbenzamide
CID 162753036

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfanylethyl]benzamide?
The IUPAC name of N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfanylethyl]benzamide (CID 90313750) is N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfanylethyl]benzamide.
What is the SMILES notation for N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfanylethyl]benzamide?
The canonical SMILES for N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfanylethyl]benzamide is Nc1ncc(-c2ccc(-c3ccccc3SCCNC(=O)c3ccccc3)cc2F)cn1.
What is the InChIKey of N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfanylethyl]benzamide?
The InChIKey is UZWKTQONYRPFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4OS/c26-22-14-18(10-11-20(22)19-15-29-25(27)30-16-19)21-8-4-5-9-23(21)32-13-12-28-24(31)17-6-2-1-3-7-17/h1-11,14-16H,12-13H2,(H,28,31)(H2,27,29,30).
What are the key properties of N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfanylethyl]benzamide?
N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfanylethyl]benzamide has a molecular weight of 444.54 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfanylethyl]benzamide is sourced from PubChem (CID 90313750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).