6-(6-fluoroindol-1-yl)-2-[[3-[5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one

C30H30FN7O2 — CID 118734839

IUPAC6-(6-fluoroindol-1-yl)-2-[[3-[5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
SMILESCN1CCN(CCOc2cnc(-c3cccc(Cn4nc(-n5ccc6ccc(F)cc65)ccc4=O)c3)nc2)CC1
InChIInChI=1S/C30H30FN7O2/c1-35-11-13-36(14-12-35)15-16-40-26-19-32-30(33-20-26)24-4-2-3-22(17-24)21-38-29(39)8-7-28(34-38)37-10-9-23-5-6-25(31)18-27(23)37/h2-10,17-20H,11-16,21H2,1H3
InChIKeyWOMBPSFJZNDVJJ-UHFFFAOYSA-N
MW539.62 g/mol
LogP3.46
Rot. Bonds8

About 6-(6-fluoroindol-1-yl)-2-[[3-[5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one

6-(6-fluoroindol-1-yl)-2-[[3-[5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (PubChem CID 118734839) has the molecular formula C30H30FN7O2 and a molecular weight of 539.62 g/mol. Its IUPAC name is 6-(6-fluoroindol-1-yl)-2-[[3-[5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(6-fluoroindol-1-yl)-2-[[3-[5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
PubChem CID118734839
Molecular FormulaC30H30FN7O2
Molecular Weight539.62 g/mol
Exact Mass539.24
IUPAC Name6-(6-fluoroindol-1-yl)-2-[[3-[5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
SMILESCN1CCN(CCOc2cnc(-c3cccc(Cn4nc(-n5ccc6ccc(F)cc65)ccc4=O)c3)nc2)CC1
InChIInChI=1S/C30H30FN7O2/c1-35-11-13-36(14-12-35)15-16-40-26-19-32-30(33-20-26)24-4-2-3-22(17-24)21-38-29(39)8-7-28(34-38)37-10-9-23-5-6-25(31)18-27(23)37/h2-10,17-20H,11-16,21H2,1H3
InChIKeyWOMBPSFJZNDVJJ-UHFFFAOYSA-N
XLogP3.46
TPSA81.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.62
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(6-fluoroindol-1-yl)-2-[[3-[5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-(6-fluoroindol-1-yl)-2-[[3-[5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (CID 118734839) is 6-(6-fluoroindol-1-yl)-2-[[3-[5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(6-fluoroindol-1-yl)-2-[[3-[5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(6-fluoroindol-1-yl)-2-[[3-[5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is CN1CCN(CCOc2cnc(-c3cccc(Cn4nc(-n5ccc6ccc(F)cc65)ccc4=O)c3)nc2)CC1.
What is the InChIKey of 6-(6-fluoroindol-1-yl)-2-[[3-[5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The InChIKey is WOMBPSFJZNDVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O2/c1-35-11-13-36(14-12-35)15-16-40-26-19-32-30(33-20-26)24-4-2-3-22(17-24)21-38-29(39)8-7-28(34-38)37-10-9-23-5-6-25(31)18-27(23)37/h2-10,17-20H,11-16,21H2,1H3.
What are the key properties of 6-(6-fluoroindol-1-yl)-2-[[3-[5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
6-(6-fluoroindol-1-yl)-2-[[3-[5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one has a molecular weight of 539.62 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-fluoroindol-1-yl)-2-[[3-[5-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 118734839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).