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

C29H27FN6O3 — CID 118734838

IUPAC6-(6-fluoroindol-1-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
SMILESO=c1ccc(-n2ccc3ccc(F)cc32)nn1Cc1cccc(-c2ncc(OCCN3CCOCC3)cn2)c1
InChIInChI=1S/C29H27FN6O3/c30-24-5-4-22-8-9-35(26(22)17-24)27-6-7-28(37)36(33-27)20-21-2-1-3-23(16-21)29-31-18-25(19-32-29)39-15-12-34-10-13-38-14-11-34/h1-9,16-19H,10-15,20H2
InChIKeyVAPYMSUWZDXTGJ-UHFFFAOYSA-N
MW526.57 g/mol
LogP3.54
Rot. Bonds8

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

6-(6-fluoroindol-1-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (PubChem CID 118734838) has the molecular formula C29H27FN6O3 and a molecular weight of 526.57 g/mol. Its IUPAC name is 6-(6-fluoroindol-1-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(6-fluoroindol-1-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
PubChem CID118734838
Molecular FormulaC29H27FN6O3
Molecular Weight526.57 g/mol
Exact Mass526.21
IUPAC Name6-(6-fluoroindol-1-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one
SMILESO=c1ccc(-n2ccc3ccc(F)cc32)nn1Cc1cccc(-c2ncc(OCCN3CCOCC3)cn2)c1
InChIInChI=1S/C29H27FN6O3/c30-24-5-4-22-8-9-35(26(22)17-24)27-6-7-28(37)36(33-27)20-21-2-1-3-23(16-21)29-31-18-25(19-32-29)39-15-12-34-10-13-38-14-11-34/h1-9,16-19H,10-15,20H2
InChIKeyVAPYMSUWZDXTGJ-UHFFFAOYSA-N
XLogP3.54
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 53.54
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-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The IUPAC name of 6-(6-fluoroindol-1-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one (CID 118734838) is 6-(6-fluoroindol-1-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(6-fluoroindol-1-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(6-fluoroindol-1-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is O=c1ccc(-n2ccc3ccc(F)cc32)nn1Cc1cccc(-c2ncc(OCCN3CCOCC3)cn2)c1.
What is the InChIKey of 6-(6-fluoroindol-1-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
The InChIKey is VAPYMSUWZDXTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O3/c30-24-5-4-22-8-9-35(26(22)17-24)27-6-7-28(37)36(33-27)20-21-2-1-3-23(16-21)29-31-18-25(19-32-29)39-15-12-34-10-13-38-14-11-34/h1-9,16-19H,10-15,20H2.
What are the key properties of 6-(6-fluoroindol-1-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one?
6-(6-fluoroindol-1-yl)-2-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one has a molecular weight of 526.57 g/mol, XLogP of 3.54, 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-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-one is sourced from PubChem (CID 118734838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).