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

C21H21FN6O3 — CID 175329947

IUPAC3-[[5-fluoro-2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-hydroxybenzamide
SMILESO=C(NO)c1cccc(Nc2nc(Nc3ccccc3N3CCOCC3)ncc2F)c1
InChIInChI=1S/C21H21FN6O3/c22-16-13-23-21(25-17-6-1-2-7-18(17)28-8-10-31-11-9-28)26-19(16)24-15-5-3-4-14(12-15)20(29)27-30/h1-7,12-13,30H,8-11H2,(H,27,29)(H2,23,24,25,26)
InChIKeyFEOKDSBXQARCLC-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.06
Rot. Bonds6

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

3-[[5-fluoro-2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-hydroxybenzamide (PubChem CID 175329947) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is 3-[[5-fluoro-2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-hydroxybenzamide.

Molecular Properties

Compound Name3-[[5-fluoro-2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-hydroxybenzamide
PubChem CID175329947
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name3-[[5-fluoro-2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-hydroxybenzamide
SMILESO=C(NO)c1cccc(Nc2nc(Nc3ccccc3N3CCOCC3)ncc2F)c1
InChIInChI=1S/C21H21FN6O3/c22-16-13-23-21(25-17-6-1-2-7-18(17)28-8-10-31-11-9-28)26-19(16)24-15-5-3-4-14(12-15)20(29)27-30/h1-7,12-13,30H,8-11H2,(H,27,29)(H2,23,24,25,26)
InChIKeyFEOKDSBXQARCLC-UHFFFAOYSA-N
XLogP3.06
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-fluorophenyl)-2-(2-morpholin-4-ylanilino)pyrimidine-5-carboxamide
CID 109270349
[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 22060666
2-(2-morpholin-4-ylanilino)-N-phenylpyrimidine-5-carboxamide
CID 109265133
1-[3-[[4-(2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905634
3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 22060808
4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214027
N-[3-[7-fluoro-2-(2-morpholin-4-ylanilino)quinazolin-8-yl]phenyl]prop-2-enamide
CID 175010983
N-[4-[[5-bromo-4-(2-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenyl]acetamide
CID 10029643
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110
2-(2-fluoroanilino)-N-(2-morpholin-4-ylphenyl)pyrimidine-4-carboxamide
CID 109316472
4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214030

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-hydroxybenzamide?
The IUPAC name of 3-[[5-fluoro-2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-hydroxybenzamide (CID 175329947) is 3-[[5-fluoro-2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-hydroxybenzamide.
What is the SMILES notation for 3-[[5-fluoro-2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-hydroxybenzamide?
The canonical SMILES for 3-[[5-fluoro-2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-hydroxybenzamide is O=C(NO)c1cccc(Nc2nc(Nc3ccccc3N3CCOCC3)ncc2F)c1.
What is the InChIKey of 3-[[5-fluoro-2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-hydroxybenzamide?
The InChIKey is FEOKDSBXQARCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3/c22-16-13-23-21(25-17-6-1-2-7-18(17)28-8-10-31-11-9-28)26-19(16)24-15-5-3-4-14(12-15)20(29)27-30/h1-7,12-13,30H,8-11H2,(H,27,29)(H2,23,24,25,26).
What are the key properties of 3-[[5-fluoro-2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-hydroxybenzamide?
3-[[5-fluoro-2-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-hydroxybenzamide has a molecular weight of 424.44 g/mol, XLogP of 3.06, 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-(2-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-hydroxybenzamide is sourced from PubChem (CID 175329947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).