6-[4-[4-[(2-fluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbaldehyde;methoxyethane

C28H30FN5O2 — CID 145473979

IUPAC6-[4-[4-[(2-fluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbaldehyde;methoxyethane
SMILESCCOC.O=Cc1ccc(N2CCN(c3nnc(Cc4ccccc4F)c4ccccc34)CC2)nc1
InChIInChI=1S/C25H22FN5O.C3H8O/c26-22-8-4-1-5-19(22)15-23-20-6-2-3-7-21(20)25(29-28-23)31-13-11-30(12-14-31)24-10-9-18(17-32)16-27-24;1-3-4-2/h1-10,16-17H,11-15H2;3H2,1-2H3
InChIKeyFVIRIAQBPSFHMY-UHFFFAOYSA-N
MW487.58 g/mol
LogP4.55
Rot. Bonds6

About 6-[4-[4-[(2-fluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbaldehyde;methoxyethane

6-[4-[4-[(2-fluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbaldehyde;methoxyethane (PubChem CID 145473979) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 6-[4-[4-[(2-fluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbaldehyde;methoxyethane.

Molecular Properties

Compound Name6-[4-[4-[(2-fluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbaldehyde;methoxyethane
PubChem CID145473979
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name6-[4-[4-[(2-fluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbaldehyde;methoxyethane
SMILESCCOC.O=Cc1ccc(N2CCN(c3nnc(Cc4ccccc4F)c4ccccc34)CC2)nc1
InChIInChI=1S/C25H22FN5O.C3H8O/c26-22-8-4-1-5-19(22)15-23-20-6-2-3-7-21(20)25(29-28-23)31-13-11-30(12-14-31)24-10-9-18(17-32)16-27-24;1-3-4-2/h1-10,16-17H,11-15H2;3H2,1-2H3
InChIKeyFVIRIAQBPSFHMY-UHFFFAOYSA-N
XLogP4.55
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]phthalazine
CID 123615357
6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-N-propylpyridine-3-carboxamide
CID 25065476
1-benzyl-4-[4-(5-dimethylphosphoryl-2-pyridinyl)piperazin-1-yl]phthalazine
CID 59240660
methyl 2-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]pyridine-3-carbonyl]amino]acetate
CID 25065892
[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]-dimethylphosphane
CID 135268406
6-[4-[4-[(2,4-difluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]-N-(2-hydroxyethyl)-N-methylpyridine-3-carboxamide
CID 59240560
6-(4-phenylpiperazin-1-yl)pyridine-3-carbaldehyde
CID 80638888
1-benzyl-4-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]phthalazine
CID 25065067
N-[[6-[4-(4-benzylphthalazin-1-yl)piperazin-1-yl]-3-pyridinyl]methyl]-3-hydroxybutanamide
CID 59240639
1-benzyl-4-[4-[5-(2-methyl-1,3-dioxolan-2-yl)-2-pyridinyl]piperazin-1-yl]phthalazine
CID 59240598
6-(4-ethoxypiperidin-1-yl)pyridine-3-carbaldehyde
CID 80638673
ethyl 6-[4-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]piperazin-1-yl]pyridine-3-carboxylate
CID 38775769

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[(2-fluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbaldehyde;methoxyethane?
The IUPAC name of 6-[4-[4-[(2-fluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbaldehyde;methoxyethane (CID 145473979) is 6-[4-[4-[(2-fluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbaldehyde;methoxyethane.
What is the SMILES notation for 6-[4-[4-[(2-fluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbaldehyde;methoxyethane?
The canonical SMILES for 6-[4-[4-[(2-fluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbaldehyde;methoxyethane is CCOC.O=Cc1ccc(N2CCN(c3nnc(Cc4ccccc4F)c4ccccc34)CC2)nc1.
What is the InChIKey of 6-[4-[4-[(2-fluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbaldehyde;methoxyethane?
The InChIKey is FVIRIAQBPSFHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O.C3H8O/c26-22-8-4-1-5-19(22)15-23-20-6-2-3-7-21(20)25(29-28-23)31-13-11-30(12-14-31)24-10-9-18(17-32)16-27-24;1-3-4-2/h1-10,16-17H,11-15H2;3H2,1-2H3.
What are the key properties of 6-[4-[4-[(2-fluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbaldehyde;methoxyethane?
6-[4-[4-[(2-fluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbaldehyde;methoxyethane has a molecular weight of 487.58 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[(2-fluorophenyl)methyl]phthalazin-1-yl]piperazin-1-yl]pyridine-3-carbaldehyde;methoxyethane is sourced from PubChem (CID 145473979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).