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

C24H28ClN7O3 — CID 164621042

IUPAC2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
SMILESCN1CCN(CCOc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NO)n3)cc2)CC1
InChIInChI=1S/C24H28ClN7O3/c1-31-10-12-32(13-11-31)14-15-35-18-8-6-17(7-9-18)27-24-26-16-20(25)22(29-24)28-21-5-3-2-4-19(21)23(33)30-34/h2-9,16,34H,10-15H2,1H3,(H,30,33)(H2,26,27,28,29)
InChIKeyZGIUPZSSPXULHZ-UHFFFAOYSA-N
MW497.99 g/mol
LogP3.36
Rot. Bonds9

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

2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide (PubChem CID 164621042) has the molecular formula C24H28ClN7O3 and a molecular weight of 497.99 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
PubChem CID164621042
Molecular FormulaC24H28ClN7O3
Molecular Weight497.99 g/mol
Exact Mass497.19
IUPAC Name2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
SMILESCN1CCN(CCOc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NO)n3)cc2)CC1
InChIInChI=1S/C24H28ClN7O3/c1-31-10-12-32(13-11-31)14-15-35-18-8-6-17(7-9-18)27-24-26-16-20(25)22(29-24)28-21-5-3-2-4-19(21)23(33)30-34/h2-9,16,34H,10-15H2,1H3,(H,30,33)(H2,26,27,28,29)
InChIKeyZGIUPZSSPXULHZ-UHFFFAOYSA-N
XLogP3.36
TPSA114.88 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.99
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide?
The IUPAC name of 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide (CID 164621042) is 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide is CN1CCN(CCOc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NO)n3)cc2)CC1.
What is the InChIKey of 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide?
The InChIKey is ZGIUPZSSPXULHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN7O3/c1-31-10-12-32(13-11-31)14-15-35-18-8-6-17(7-9-18)27-24-26-16-20(25)22(29-24)28-21-5-3-2-4-19(21)23(33)30-34/h2-9,16,34H,10-15H2,1H3,(H,30,33)(H2,26,27,28,29).
What are the key properties of 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide?
2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide has a molecular weight of 497.99 g/mol, XLogP of 3.36, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide is sourced from PubChem (CID 164621042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).