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'}

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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).