4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide

C22H24FN7O2 — CID 163214030

IUPAC4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)NO)cc4)n3)cc2)CC1
InChIInChI=1S/C22H24FN7O2/c1-29-10-12-30(13-11-29)18-8-6-17(7-9-18)26-22-24-14-19(23)20(27-22)25-16-4-2-15(3-5-16)21(31)28-32/h2-9,14,32H,10-13H2,1H3,(H,28,31)(H2,24,25,26,27)
InChIKeyQBCVBRLKQZPHJV-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.97
Rot. Bonds6

About 4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide

4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide (PubChem CID 163214030) has the molecular formula C22H24FN7O2 and a molecular weight of 437.48 g/mol. Its IUPAC name is 4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
PubChem CID163214030
Molecular FormulaC22H24FN7O2
Molecular Weight437.48 g/mol
Exact Mass437.20
IUPAC Name4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)NO)cc4)n3)cc2)CC1
InChIInChI=1S/C22H24FN7O2/c1-29-10-12-30(13-11-29)18-8-6-17(7-9-18)26-22-24-14-19(23)20(27-22)25-16-4-2-15(3-5-16)21(31)28-32/h2-9,14,32H,10-13H2,1H3,(H,28,31)(H2,24,25,26,27)
InChIKeyQBCVBRLKQZPHJV-UHFFFAOYSA-N
XLogP2.97
TPSA105.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.97
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': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214027
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140
4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094000
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
4-[4-(4-methylpiperazin-1-yl)anilino]-2-[4-(morpholine-4-carbonyl)anilino]pyrimidine-5-carboxamide
CID 177309965
4-[4-(methylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]but-3-en-2-one
CID 90456817
4-N-(1-ethenylsulfonylspiro[2H-indole-3,1'-cyclopropane]-6-yl)-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 118507456
5-fluoro-4-imidazol-1-yl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 134383489
3,3-dimethyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]butan-1-one
CID 58412707
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
azepan-1-yl-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]methanone
CID 109264917

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide?
The IUPAC name of 4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide (CID 163214030) is 4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide?
The canonical SMILES for 4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide is CN1CCN(c2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)NO)cc4)n3)cc2)CC1.
What is the InChIKey of 4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide?
The InChIKey is QBCVBRLKQZPHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O2/c1-29-10-12-30(13-11-29)18-8-6-17(7-9-18)26-22-24-14-19(23)20(27-22)25-16-4-2-15(3-5-16)21(31)28-32/h2-9,14,32H,10-13H2,1H3,(H,28,31)(H2,24,25,26,27).
What are the key properties of 4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide?
4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide has a molecular weight of 437.48 g/mol, XLogP of 2.97, 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-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide is sourced from PubChem (CID 163214030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).