4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide

C22H23F2N7O2 — CID 163214027

IUPAC4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)NO)cc4)n3)cc2F)CC1
InChIInChI=1S/C22H23F2N7O2/c1-30-8-10-31(11-9-30)19-7-6-16(12-17(19)23)27-22-25-13-18(24)20(28-22)26-15-4-2-14(3-5-15)21(32)29-33/h2-7,12-13,33H,8-11H2,1H3,(H,29,32)(H2,25,26,27,28)
InChIKeyOSDYEWMJTQZEJC-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.11
Rot. Bonds6

About 4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide

4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide (PubChem CID 163214027) has the molecular formula C22H23F2N7O2 and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide.

Molecular Properties

Compound Name4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
PubChem CID163214027
Molecular FormulaC22H23F2N7O2
Molecular Weight455.47 g/mol
Exact Mass455.19
IUPAC Name4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)NO)cc4)n3)cc2F)CC1
InChIInChI=1S/C22H23F2N7O2/c1-30-8-10-31(11-9-30)19-7-6-16(12-17(19)23)27-22-25-13-18(24)20(28-22)26-15-4-2-14(3-5-15)21(32)29-33/h2-7,12-13,33H,8-11H2,1H3,(H,29,32)(H2,25,26,27,28)
InChIKeyOSDYEWMJTQZEJC-UHFFFAOYSA-N
XLogP3.11
TPSA105.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.11
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-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214030
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140
N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide
CID 166477812
5-[[4-[4-(cyanomethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-N-methyl-2-(4-methylpiperazin-1-yl)benzamide
CID 25073183
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118067178
4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088869
3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylic acid
CID 66890408
4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
1-[4-[4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-fluorophenyl]piperazin-1-yl]ethanone
CID 166477852
trans-(1S,3S)-3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
CID 58320383
methyl 3-[[5-fluoro-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxylate
CID 66873221

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide?
The IUPAC name of 4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide (CID 163214027) is 4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide.
What is the SMILES notation for 4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide?
The canonical SMILES for 4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide is CN1CCN(c2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)NO)cc4)n3)cc2F)CC1.
What is the InChIKey of 4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide?
The InChIKey is OSDYEWMJTQZEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O2/c1-30-8-10-31(11-9-30)19-7-6-16(12-17(19)23)27-22-25-13-18(24)20(28-22)26-15-4-2-14(3-5-15)21(32)29-33/h2-7,12-13,33H,8-11H2,1H3,(H,29,32)(H2,25,26,27,28).
What are the key properties of 4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide?
4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide has a molecular weight of 455.47 g/mol, XLogP of 3.11, 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-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide is sourced from PubChem (CID 163214027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).