2-[(4-fluorophenyl)methyl]-6-[4-(7-methylpurin-6-yl)piperazin-1-yl]pyridazin-3-one

C21H21FN8O — CID 163357374

IUPAC2-[(4-fluorophenyl)methyl]-6-[4-(7-methylpurin-6-yl)piperazin-1-yl]pyridazin-3-one
SMILESCn1cnc2ncnc(N3CCN(c4ccc(=O)n(Cc5ccc(F)cc5)n4)CC3)c21
InChIInChI=1S/C21H21FN8O/c1-27-14-25-20-19(27)21(24-13-23-20)29-10-8-28(9-11-29)17-6-7-18(31)30(26-17)12-15-2-4-16(22)5-3-15/h2-7,13-14H,8-12H2,1H3
InChIKeyCLTZKGHJOCFMGS-UHFFFAOYSA-N
MW420.45 g/mol
LogP1.43
Rot. Bonds4

About 2-[(4-fluorophenyl)methyl]-6-[4-(7-methylpurin-6-yl)piperazin-1-yl]pyridazin-3-one

2-[(4-fluorophenyl)methyl]-6-[4-(7-methylpurin-6-yl)piperazin-1-yl]pyridazin-3-one (PubChem CID 163357374) has the molecular formula C21H21FN8O and a molecular weight of 420.45 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-6-[4-(7-methylpurin-6-yl)piperazin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-6-[4-(7-methylpurin-6-yl)piperazin-1-yl]pyridazin-3-one
PubChem CID163357374
Molecular FormulaC21H21FN8O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC Name2-[(4-fluorophenyl)methyl]-6-[4-(7-methylpurin-6-yl)piperazin-1-yl]pyridazin-3-one
SMILESCn1cnc2ncnc(N3CCN(c4ccc(=O)n(Cc5ccc(F)cc5)n4)CC3)c21
InChIInChI=1S/C21H21FN8O/c1-27-14-25-20-19(27)21(24-13-23-20)29-10-8-28(9-11-29)17-6-7-18(31)30(26-17)12-15-2-4-16(22)5-3-15/h2-7,13-14H,8-12H2,1H3
InChIKeyCLTZKGHJOCFMGS-UHFFFAOYSA-N
XLogP1.43
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(4-fluorophenyl)methyl]-6-[4-(7-methylpurin-6-yl)piperazin-1-yl]pyridazin-3-one with MolForge

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Related Compounds

2-[(4-fluorophenyl)methyl]-6-[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]pyridazin-3-one
CID 163356905
2-[(4-fluorophenyl)methyl]-6-[4-(4-methylpyrimidin-2-yl)piperazin-1-yl]pyridazin-3-one
CID 163356906
6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-7-methylpurine
CID 154853588
6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-7-methylpurine
CID 163352063
7-methyl-6-[4-(9-methylpurin-6-yl)piperazin-1-yl]purine
CID 154853679
6-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-(pyridin-4-ylmethyl)pyridazin-3-one
CID 166605274
4-cyclopropyl-2-[4-(7-methylpurin-6-yl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 155798932
2-propan-2-yl-6-[4-(7H-purin-6-yl)piperazin-1-yl]pyridazin-3-one
CID 163352034
2-benzyl-6-[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]pyridazin-3-one
CID 163350553
2-benzyl-6-(4-pyrazin-2-ylpiperazin-1-yl)pyridazin-3-one
CID 163350513
7-methyl-6-[4-(6-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl]purine
CID 154853672
2-benzyl-6-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]pyridazin-3-one
CID 163350559

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-6-[4-(7-methylpurin-6-yl)piperazin-1-yl]pyridazin-3-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-6-[4-(7-methylpurin-6-yl)piperazin-1-yl]pyridazin-3-one (CID 163357374) is 2-[(4-fluorophenyl)methyl]-6-[4-(7-methylpurin-6-yl)piperazin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-6-[4-(7-methylpurin-6-yl)piperazin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-6-[4-(7-methylpurin-6-yl)piperazin-1-yl]pyridazin-3-one is Cn1cnc2ncnc(N3CCN(c4ccc(=O)n(Cc5ccc(F)cc5)n4)CC3)c21.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-6-[4-(7-methylpurin-6-yl)piperazin-1-yl]pyridazin-3-one?
The InChIKey is CLTZKGHJOCFMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN8O/c1-27-14-25-20-19(27)21(24-13-23-20)29-10-8-28(9-11-29)17-6-7-18(31)30(26-17)12-15-2-4-16(22)5-3-15/h2-7,13-14H,8-12H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-6-[4-(7-methylpurin-6-yl)piperazin-1-yl]pyridazin-3-one?
2-[(4-fluorophenyl)methyl]-6-[4-(7-methylpurin-6-yl)piperazin-1-yl]pyridazin-3-one has a molecular weight of 420.45 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-6-[4-(7-methylpurin-6-yl)piperazin-1-yl]pyridazin-3-one is sourced from PubChem (CID 163357374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).