4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide

C21H22FN7O2 — CID 163212195

IUPAC4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide
SMILESNNC(=O)c1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)cc1
InChIInChI=1S/C21H22FN7O2/c22-18-13-24-21(26-16-5-7-17(8-6-16)29-9-11-31-12-10-29)27-19(18)25-15-3-1-14(2-4-15)20(30)28-23/h1-8,13H,9-12,23H2,(H,28,30)(H2,24,25,26,27)
InChIKeyXKCRWASQQAZWLK-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.54
Rot. Bonds6

About 4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide

4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide (PubChem CID 163212195) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide.

Molecular Properties

Compound Name4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide
PubChem CID163212195
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide
SMILESNNC(=O)c1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)cc1
InChIInChI=1S/C21H22FN7O2/c22-18-13-24-21(26-16-5-7-17(8-6-16)29-9-11-31-12-10-29)27-19(18)25-15-3-1-14(2-4-15)20(30)28-23/h1-8,13H,9-12,23H2,(H,28,30)(H2,24,25,26,27)
InChIKeyXKCRWASQQAZWLK-UHFFFAOYSA-N
XLogP2.54
TPSA117.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide?
The IUPAC name of 4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide (CID 163212195) is 4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide.
What is the SMILES notation for 4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide?
The canonical SMILES for 4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide is NNC(=O)c1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)cc1.
What is the InChIKey of 4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide?
The InChIKey is XKCRWASQQAZWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c22-18-13-24-21(26-16-5-7-17(8-6-16)29-9-11-31-12-10-29)27-19(18)25-15-3-1-14(2-4-15)20(30)28-23/h1-8,13H,9-12,23H2,(H,28,30)(H2,24,25,26,27).
What are the key properties of 4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide?
4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide has a molecular weight of 423.45 g/mol, XLogP of 2.54, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide is sourced from PubChem (CID 163212195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).