2-chloro-N-[4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]benzamide

C23H17ClFN5O2 — CID 42628076

IUPAC2-chloro-N-[4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESO=C(Nc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1)c1ccccc1Cl
InChIInChI=1S/C23H17ClFN5O2/c24-19-4-2-1-3-18(19)22(32)28-15-7-5-14(6-8-15)27-21-20(25)13-26-23(30-21)29-16-9-11-17(31)12-10-16/h1-13,31H,(H,28,32)(H2,26,27,29,30)
InChIKeyZYURNHOEBWWJHI-UHFFFAOYSA-N
MW449.87 g/mol
LogP5.71
Rot. Bonds6

About 2-chloro-N-[4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]benzamide

2-chloro-N-[4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]benzamide (PubChem CID 42628076) has the molecular formula C23H17ClFN5O2 and a molecular weight of 449.87 g/mol. Its IUPAC name is 2-chloro-N-[4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]benzamide
PubChem CID42628076
Molecular FormulaC23H17ClFN5O2
Molecular Weight449.87 g/mol
Exact Mass449.11
IUPAC Name2-chloro-N-[4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]benzamide
SMILESO=C(Nc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1)c1ccccc1Cl
InChIInChI=1S/C23H17ClFN5O2/c24-19-4-2-1-3-18(19)22(32)28-15-7-5-14(6-8-15)27-21-20(25)13-26-23(30-21)29-16-9-11-17(31)12-10-16/h1-13,31H,(H,28,32)(H2,26,27,29,30)
InChIKeyZYURNHOEBWWJHI-UHFFFAOYSA-N
XLogP5.71
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.87
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]benzamide (CID 42628076) is 2-chloro-N-[4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]benzamide is O=C(Nc1ccc(Nc2nc(Nc3ccc(O)cc3)ncc2F)cc1)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
The InChIKey is ZYURNHOEBWWJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5O2/c24-19-4-2-1-3-18(19)22(32)28-15-7-5-14(6-8-15)27-21-20(25)13-26-23(30-21)29-16-9-11-17(31)12-10-16/h1-13,31H,(H,28,32)(H2,26,27,29,30).
What are the key properties of 2-chloro-N-[4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]benzamide?
2-chloro-N-[4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]benzamide has a molecular weight of 449.87 g/mol, XLogP of 5.71, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenyl]benzamide is sourced from PubChem (CID 42628076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).