4-[2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-hydroxybenzamide

C23H25FN6O2 — CID 178034845

IUPAC4-[2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-hydroxybenzamide
SMILESCN1CCN(Cc2ccc(Nc3nccc(-c4ccc(C(=O)NO)cc4)n3)cc2F)CC1
InChIInChI=1S/C23H25FN6O2/c1-29-10-12-30(13-11-29)15-18-6-7-19(14-20(18)24)26-23-25-9-8-21(27-23)16-2-4-17(5-3-16)22(31)28-32/h2-9,14,32H,10-13,15H2,1H3,(H,28,31)(H,25,26,27)
InChIKeyNRPIZDAXXWPTTA-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.89
Rot. Bonds6

About 4-[2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-hydroxybenzamide

4-[2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-hydroxybenzamide (PubChem CID 178034845) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-hydroxybenzamide
PubChem CID178034845
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name4-[2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-hydroxybenzamide
SMILESCN1CCN(Cc2ccc(Nc3nccc(-c4ccc(C(=O)NO)cc4)n3)cc2F)CC1
InChIInChI=1S/C23H25FN6O2/c1-29-10-12-30(13-11-29)15-18-6-7-19(14-20(18)24)26-23-25-9-8-21(27-23)16-2-4-17(5-3-16)22(31)28-32/h2-9,14,32H,10-13,15H2,1H3,(H,28,31)(H,25,26,27)
InChIKeyNRPIZDAXXWPTTA-UHFFFAOYSA-N
XLogP2.89
TPSA93.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 67476740
3-fluoro-N-[4-fluoro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 67477594
N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-methylbenzamide
CID 175779781
4-[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 170790895
methane;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 66715616
4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214027
N-[3-[[4-(5-bromo-3-pyridinyl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-methoxy-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 11786763
4-[(4-methylpiperazin-1-yl)methyl]-N-[5-methyl-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-2-pyridinyl]-3-(trifluoromethyl)benzamide
CID 69231860
4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;molecular hydrogen
CID 157040347
[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
CID 175914065
N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;propane;bis(N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide)
CID 161040635
5-fluoro-N-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 154967836

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-hydroxybenzamide?
The IUPAC name of 4-[2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-hydroxybenzamide (CID 178034845) is 4-[2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-hydroxybenzamide.
What is the SMILES notation for 4-[2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-hydroxybenzamide?
The canonical SMILES for 4-[2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-hydroxybenzamide is CN1CCN(Cc2ccc(Nc3nccc(-c4ccc(C(=O)NO)cc4)n3)cc2F)CC1.
What is the InChIKey of 4-[2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-hydroxybenzamide?
The InChIKey is NRPIZDAXXWPTTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-29-10-12-30(13-11-29)15-18-6-7-19(14-20(18)24)26-23-25-9-8-21(27-23)16-2-4-17(5-3-16)22(31)28-32/h2-9,14,32H,10-13,15H2,1H3,(H,28,31)(H,25,26,27).
What are the key properties of 4-[2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-hydroxybenzamide?
4-[2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-hydroxybenzamide has a molecular weight of 436.49 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]-N-hydroxybenzamide is sourced from PubChem (CID 178034845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).