N-[4-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide

C22H22FN5O2 — CID 24878018

IUPACN-[4-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)cc1
InChIInChI=1S/C22H22FN5O2/c1-15(29)25-17-4-2-16(3-5-17)21-20(23)14-24-22(27-21)26-18-6-8-19(9-7-18)28-10-12-30-13-11-28/h2-9,14H,10-13H2,1H3,(H,25,29)(H,24,26,27)
InChIKeyVUPNNRWKHABLJG-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.82
Rot. Bonds5

About N-[4-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide

N-[4-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide (PubChem CID 24878018) has the molecular formula C22H22FN5O2 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[4-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
PubChem CID24878018
Molecular FormulaC22H22FN5O2
Molecular Weight407.45 g/mol
Exact Mass407.18
IUPAC NameN-[4-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)cc1
InChIInChI=1S/C22H22FN5O2/c1-15(29)25-17-4-2-16(3-5-17)21-20(23)14-24-22(27-21)26-18-6-8-19(9-7-18)28-10-12-30-13-11-28/h2-9,14H,10-13H2,1H3,(H,25,29)(H,24,26,27)
InChIKeyVUPNNRWKHABLJG-UHFFFAOYSA-N
XLogP3.82
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide (CID 24878018) is N-[4-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)cc1.
What is the InChIKey of N-[4-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide?
The InChIKey is VUPNNRWKHABLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O2/c1-15(29)25-17-4-2-16(3-5-17)21-20(23)14-24-22(27-21)26-18-6-8-19(9-7-18)28-10-12-30-13-11-28/h2-9,14H,10-13H2,1H3,(H,25,29)(H,24,26,27).
What are the key properties of N-[4-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide?
N-[4-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 407.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 24878018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).