2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone

C23H24FN7O2 — CID 22060497

IUPAC2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)/C=N/c2cccc(Nc3ncc(F)c(Nc4cccc(O)c4)n3)c2)CC1
InChIInChI=1S/C23H24FN7O2/c1-30-8-10-31(11-9-30)21(33)15-25-16-4-2-5-17(12-16)28-23-26-14-20(24)22(29-23)27-18-6-3-7-19(32)13-18/h2-7,12-15,32H,8-11H2,1H3,(H2,26,27,28,29)/b25-15+
InChIKeyQMBPVGWDLRIWQA-MFKUBSTISA-N
MW449.49 g/mol
LogP3.28
Rot. Bonds6

About 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone

2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 22060497) has the molecular formula C23H24FN7O2 and a molecular weight of 449.49 g/mol. Its IUPAC name is 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID22060497
Molecular FormulaC23H24FN7O2
Molecular Weight449.49 g/mol
Exact Mass449.20
IUPAC Name2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)/C=N/c2cccc(Nc3ncc(F)c(Nc4cccc(O)c4)n3)c2)CC1
InChIInChI=1S/C23H24FN7O2/c1-30-8-10-31(11-9-30)21(33)15-25-16-4-2-5-17(12-16)28-23-26-14-20(24)22(29-23)27-18-6-3-7-19(32)13-18/h2-7,12-15,32H,8-11H2,1H3,(H2,26,27,28,29)/b25-15+
InChIKeyQMBPVGWDLRIWQA-MFKUBSTISA-N
XLogP3.28
TPSA105.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone (CID 22060497) is 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)/C=N/c2cccc(Nc3ncc(F)c(Nc4cccc(O)c4)n3)c2)CC1.
What is the InChIKey of 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is QMBPVGWDLRIWQA-MFKUBSTISA-N. The full InChI is InChI=1S/C23H24FN7O2/c1-30-8-10-31(11-9-30)21(33)15-25-16-4-2-5-17(12-16)28-23-26-14-20(24)22(29-23)27-18-6-3-7-19(32)13-18/h2-7,12-15,32H,8-11H2,1H3,(H2,26,27,28,29)/b25-15+.
What are the key properties of 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone?
2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 449.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 22060497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).