5-chloro-4-[[(1S,3S)-3-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-2-oxocyclopentyl]methoxy]-1H-pyridazin-6-one

C20H22Cl2N6O4 — CID 175093077

IUPAC5-chloro-4-[[(1S,3S)-3-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-2-oxocyclopentyl]methoxy]-1H-pyridazin-6-one
SMILESO=C1[C@H](COc2cn[nH]c(=O)c2Cl)CC[C@H]1CC(=O)N1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C20H22Cl2N6O4/c21-14-8-23-20(24-9-14)28-5-3-27(4-6-28)16(29)7-12-1-2-13(18(12)30)11-32-15-10-25-26-19(31)17(15)22/h8-10,12-13H,1-7,11H2,(H,26,31)/t12-,13-/m0/s1
InChIKeyPBYJSYUXHVLMIA-STQMWFEESA-N
MW481.34 g/mol
LogP1.58
Rot. Bonds6

About 5-chloro-4-[[(1S,3S)-3-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-2-oxocyclopentyl]methoxy]-1H-pyridazin-6-one

5-chloro-4-[[(1S,3S)-3-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-2-oxocyclopentyl]methoxy]-1H-pyridazin-6-one (PubChem CID 175093077) has the molecular formula C20H22Cl2N6O4 and a molecular weight of 481.34 g/mol. Its IUPAC name is 5-chloro-4-[[(1S,3S)-3-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-2-oxocyclopentyl]methoxy]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[[(1S,3S)-3-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-2-oxocyclopentyl]methoxy]-1H-pyridazin-6-one
PubChem CID175093077
Molecular FormulaC20H22Cl2N6O4
Molecular Weight481.34 g/mol
Exact Mass480.11
IUPAC Name5-chloro-4-[[(1S,3S)-3-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-2-oxocyclopentyl]methoxy]-1H-pyridazin-6-one
SMILESO=C1[C@H](COc2cn[nH]c(=O)c2Cl)CC[C@H]1CC(=O)N1CCN(c2ncc(Cl)cn2)CC1
InChIInChI=1S/C20H22Cl2N6O4/c21-14-8-23-20(24-9-14)28-5-3-27(4-6-28)16(29)7-12-1-2-13(18(12)30)11-32-15-10-25-26-19(31)17(15)22/h8-10,12-13H,1-7,11H2,(H,26,31)/t12-,13-/m0/s1
InChIKeyPBYJSYUXHVLMIA-STQMWFEESA-N
XLogP1.58
TPSA121.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.34
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[(2S,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219376
5-chloro-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propan-2-yl]oxy-1H-pyridazin-6-one
CID 146218674
4-[[(1R,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]cyclopentyl]methoxy]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175099892
6-[4-[2-[(2S,5S)-5-[(5-chloro-6-oxo-1H-pyridazin-4-yl)oxymethyl]oxolan-2-yl]acetyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 146218388
4-[(2S)-2-[(2R,5R)-5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]pyrrolidin-1-yl]-5-methyl-1H-pyridazin-6-one
CID 159054760
5-methyl-4-[[(2R,5R)-5-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]oxolan-2-yl]methoxy]-1H-pyridazin-6-one
CID 161459219
4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-5-methyl-1H-pyridazin-6-one
CID 160543529
5-bromo-4-[(2S)-1-[3-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]butan-2-yl]oxy-1H-pyridazin-6-one
CID 146219141
4-chloro-5-[[5-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]oxolan-2-yl]methoxy]-2-(2-trimethylsilylethoxymethyl)pyridazin-3-one
CID 153446808
1-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-(oxolan-2-yl)ethanone
CID 170221716
4-[(2R)-7-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-1-methoxy-7-oxoheptan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146231737
4-[(2S)-2-[(1S,3S)-2-oxo-3-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]cyclopentyl]pyrrolidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 175094436

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[(1S,3S)-3-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-2-oxocyclopentyl]methoxy]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[[(1S,3S)-3-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-2-oxocyclopentyl]methoxy]-1H-pyridazin-6-one (CID 175093077) is 5-chloro-4-[[(1S,3S)-3-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-2-oxocyclopentyl]methoxy]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[[(1S,3S)-3-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-2-oxocyclopentyl]methoxy]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[[(1S,3S)-3-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-2-oxocyclopentyl]methoxy]-1H-pyridazin-6-one is O=C1[C@H](COc2cn[nH]c(=O)c2Cl)CC[C@H]1CC(=O)N1CCN(c2ncc(Cl)cn2)CC1.
What is the InChIKey of 5-chloro-4-[[(1S,3S)-3-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-2-oxocyclopentyl]methoxy]-1H-pyridazin-6-one?
The InChIKey is PBYJSYUXHVLMIA-STQMWFEESA-N. The full InChI is InChI=1S/C20H22Cl2N6O4/c21-14-8-23-20(24-9-14)28-5-3-27(4-6-28)16(29)7-12-1-2-13(18(12)30)11-32-15-10-25-26-19(31)17(15)22/h8-10,12-13H,1-7,11H2,(H,26,31)/t12-,13-/m0/s1.
What are the key properties of 5-chloro-4-[[(1S,3S)-3-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-2-oxocyclopentyl]methoxy]-1H-pyridazin-6-one?
5-chloro-4-[[(1S,3S)-3-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-2-oxocyclopentyl]methoxy]-1H-pyridazin-6-one has a molecular weight of 481.34 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[(1S,3S)-3-[2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-2-oxoethyl]-2-oxocyclopentyl]methoxy]-1H-pyridazin-6-one is sourced from PubChem (CID 175093077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).