3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

C31H37ClFN7O3 — CID 89364087

IUPAC3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESC/C(=N\C(=O)c1cc(-c2ccc(CN3CCN(C)CC3)cc2)cc(Cl)c1O)c1ncc(F)c(N2CCN(CCO)CC2)n1
InChIInChI=1S/C31H37ClFN7O3/c1-21(29-34-19-27(33)30(36-29)40-13-11-38(12-14-40)15-16-41)35-31(43)25-17-24(18-26(32)28(25)42)23-5-3-22(4-6-23)20-39-9-7-37(2)8-10-39/h3-6,17-19,41-42H,7-16,20H2,1-2H3/b35-21+
InChIKeyZAWUZUBQKUKABA-XICOUIIWSA-N
MW610.13 g/mol
LogP3.15
Rot. Bonds8

About 3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide

3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (PubChem CID 89364087) has the molecular formula C31H37ClFN7O3 and a molecular weight of 610.13 g/mol. Its IUPAC name is 3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
PubChem CID89364087
Molecular FormulaC31H37ClFN7O3
Molecular Weight610.13 g/mol
Exact Mass609.26
IUPAC Name3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide
SMILESC/C(=N\C(=O)c1cc(-c2ccc(CN3CCN(C)CC3)cc2)cc(Cl)c1O)c1ncc(F)c(N2CCN(CCO)CC2)n1
InChIInChI=1S/C31H37ClFN7O3/c1-21(29-34-19-27(33)30(36-29)40-13-11-38(12-14-40)15-16-41)35-31(43)25-17-24(18-26(32)28(25)42)23-5-3-22(4-6-23)20-39-9-7-37(2)8-10-39/h3-6,17-19,41-42H,7-16,20H2,1-2H3/b35-21+
InChIKeyZAWUZUBQKUKABA-XICOUIIWSA-N
XLogP3.15
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.13
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide (CID 89364087) is 3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is C/C(=N\C(=O)c1cc(-c2ccc(CN3CCN(C)CC3)cc2)cc(Cl)c1O)c1ncc(F)c(N2CCN(CCO)CC2)n1.
What is the InChIKey of 3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
The InChIKey is ZAWUZUBQKUKABA-XICOUIIWSA-N. The full InChI is InChI=1S/C31H37ClFN7O3/c1-21(29-34-19-27(33)30(36-29)40-13-11-38(12-14-40)15-16-41)35-31(43)25-17-24(18-26(32)28(25)42)23-5-3-22(4-6-23)20-39-9-7-37(2)8-10-39/h3-6,17-19,41-42H,7-16,20H2,1-2H3/b35-21+.
What are the key properties of 3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide?
3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide has a molecular weight of 610.13 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[5-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-2-yl]ethylidene]-2-hydroxy-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 89364087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).