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

C27H31ClFN7O3 — CID 58877072

IUPAC3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide
SMILESCN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1
InChIInChI=1S/C27H31ClFN7O3/c1-34-6-8-35(9-7-34)17-18-2-4-19(5-3-18)20-14-21(24(37)22(28)15-20)26(38)32-33-27-30-16-23(29)25(31-27)36-10-12-39-13-11-36/h2-5,14-16,37H,6-13,17H2,1H3,(H,32,38)(H,30,31,33)
InChIKeyIYCRGKVNBMPUGR-UHFFFAOYSA-N
MW556.04 g/mol
LogP2.98
Rot. Bonds7

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

3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide (PubChem CID 58877072) has the molecular formula C27H31ClFN7O3 and a molecular weight of 556.04 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]phenyl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide
PubChem CID58877072
Molecular FormulaC27H31ClFN7O3
Molecular Weight556.04 g/mol
Exact Mass555.22
IUPAC Name3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide
SMILESCN1CCN(Cc2ccc(-c3cc(Cl)c(O)c(C(=O)NNc4ncc(F)c(N5CCOCC5)n4)c3)cc2)CC1
InChIInChI=1S/C27H31ClFN7O3/c1-34-6-8-35(9-7-34)17-18-2-4-19(5-3-18)20-14-21(24(37)22(28)15-20)26(38)32-33-27-30-16-23(29)25(31-27)36-10-12-39-13-11-36/h2-5,14-16,37H,6-13,17H2,1H3,(H,32,38)(H,30,31,33)
InChIKeyIYCRGKVNBMPUGR-UHFFFAOYSA-N
XLogP2.98
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.04
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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]phenyl]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]phenyl]benzohydrazide (CID 58877072) is 3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]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]phenyl]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]phenyl]benzohydrazide is CN1CCN(Cc2ccc(-c3cc(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]phenyl]benzohydrazide?
The InChIKey is IYCRGKVNBMPUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN7O3/c1-34-6-8-35(9-7-34)17-18-2-4-19(5-3-18)20-14-21(24(37)22(28)15-20)26(38)32-33-27-30-16-23(29)25(31-27)36-10-12-39-13-11-36/h2-5,14-16,37H,6-13,17H2,1H3,(H,32,38)(H,30,31,33).
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]phenyl]benzohydrazide?
3-chloro-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzohydrazide has a molecular weight of 556.04 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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]phenyl]benzohydrazide is sourced from PubChem (CID 58877072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).