3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide

C27H32ClFN8O3 — CID 58876688

IUPAC3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide
SMILESCN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1
InChIInChI=1S/C27H32ClFN8O3/c1-35-6-8-36(9-7-35)17-18-2-4-19(5-3-18)31-20-14-21(24(38)22(28)15-20)26(39)33-34-27-30-16-23(29)25(32-27)37-10-12-40-13-11-37/h2-5,14-16,31,38H,6-13,17H2,1H3,(H,33,39)(H,30,32,34)
InChIKeyURHPWTVUOLFSNJ-UHFFFAOYSA-N
MW571.06 g/mol
LogP3.06
Rot. Bonds8

About 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide

3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide (PubChem CID 58876688) has the molecular formula C27H32ClFN8O3 and a molecular weight of 571.06 g/mol. Its IUPAC name is 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide
PubChem CID58876688
Molecular FormulaC27H32ClFN8O3
Molecular Weight571.06 g/mol
Exact Mass570.23
IUPAC Name3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide
SMILESCN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1
InChIInChI=1S/C27H32ClFN8O3/c1-35-6-8-36(9-7-35)17-18-2-4-19(5-3-18)31-20-14-21(24(38)22(28)15-20)26(39)33-34-27-30-16-23(29)25(32-27)37-10-12-40-13-11-37/h2-5,14-16,31,38H,6-13,17H2,1H3,(H,33,39)(H,30,32,34)
InChIKeyURHPWTVUOLFSNJ-UHFFFAOYSA-N
XLogP3.06
TPSA118.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.06
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide?
The IUPAC name of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide (CID 58876688) is 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide?
The canonical SMILES for 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide is CN1CCN(Cc2ccc(Nc3cc(Cl)c(O)c(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1.
What is the InChIKey of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide?
The InChIKey is URHPWTVUOLFSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN8O3/c1-35-6-8-36(9-7-35)17-18-2-4-19(5-3-18)31-20-14-21(24(38)22(28)15-20)26(39)33-34-27-30-16-23(29)25(32-27)37-10-12-40-13-11-37/h2-5,14-16,31,38H,6-13,17H2,1H3,(H,33,39)(H,30,32,34).
What are the key properties of 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide?
3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide has a molecular weight of 571.06 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]anilino]benzohydrazide is sourced from PubChem (CID 58876688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).