3-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide

C21H22FN7O2 — CID 163212189

IUPAC3-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide
SMILESNNC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)c1
InChIInChI=1S/C21H22FN7O2/c22-18-13-24-21(26-15-4-6-17(7-5-15)29-8-10-31-11-9-29)27-19(18)25-16-3-1-2-14(12-16)20(30)28-23/h1-7,12-13H,8-11,23H2,(H,28,30)(H2,24,25,26,27)
InChIKeyZRPNLHJLUUEZMX-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.54
Rot. Bonds6

About 3-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide

3-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide (PubChem CID 163212189) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide.

Molecular Properties

Compound Name3-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide
PubChem CID163212189
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name3-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide
SMILESNNC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)c1
InChIInChI=1S/C21H22FN7O2/c22-18-13-24-21(26-15-4-6-17(7-5-15)29-8-10-31-11-9-29)27-19(18)25-16-3-1-2-14(12-16)20(30)28-23/h1-7,12-13H,8-11,23H2,(H,28,30)(H2,24,25,26,27)
InChIKeyZRPNLHJLUUEZMX-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 3-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide?
The IUPAC name of 3-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide (CID 163212189) is 3-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide.
What is the SMILES notation for 3-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide?
The canonical SMILES for 3-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide is NNC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2F)c1.
What is the InChIKey of 3-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide?
The InChIKey is ZRPNLHJLUUEZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN7O2/c22-18-13-24-21(26-15-4-6-17(7-5-15)29-8-10-31-11-9-29)27-19(18)25-16-3-1-2-14(12-16)20(30)28-23/h1-7,12-13H,8-11,23H2,(H,28,30)(H2,24,25,26,27).
What are the key properties of 3-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide?
3-[[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 3-[[5-fluoro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]benzohydrazide is sourced from PubChem (CID 163212189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).