5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one

C22H24F2N6O3 — CID 165393200

IUPAC5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
SMILESO=C(CCOCCc1cccc2c(=O)[nH]ncc12)N1CCN(c2ncc(C(F)F)cn2)CC1
InChIInChI=1S/C22H24F2N6O3/c23-20(24)16-12-25-22(26-13-16)30-8-6-29(7-9-30)19(31)5-11-33-10-4-15-2-1-3-17-18(15)14-27-28-21(17)32/h1-3,12-14,20H,4-11H2,(H,28,32)
InChIKeyRSYVWXYNFNXLQG-UHFFFAOYSA-N
MW458.47 g/mol
LogP1.95
Rot. Bonds8

About 5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one

5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one (PubChem CID 165393200) has the molecular formula C22H24F2N6O3 and a molecular weight of 458.47 g/mol. Its IUPAC name is 5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
PubChem CID165393200
Molecular FormulaC22H24F2N6O3
Molecular Weight458.47 g/mol
Exact Mass458.19
IUPAC Name5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
SMILESO=C(CCOCCc1cccc2c(=O)[nH]ncc12)N1CCN(c2ncc(C(F)F)cn2)CC1
InChIInChI=1S/C22H24F2N6O3/c23-20(24)16-12-25-22(26-13-16)30-8-6-29(7-9-30)19(31)5-11-33-10-4-15-2-1-3-17-18(15)14-27-28-21(17)32/h1-3,12-14,20H,4-11H2,(H,28,32)
InChIKeyRSYVWXYNFNXLQG-UHFFFAOYSA-N
XLogP1.95
TPSA104.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]ethyl]-2H-phthalazin-1-one
CID 165392990
5-[2-[3-[2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one
CID 165393091
8-chloro-5-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2H-phthalazin-1-one
CID 165392820
5-[1,1,1-trifluoro-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]-2H-phthalazin-1-one
CID 165392704
1-[1-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 174354151
2-[2-(1-oxo-2H-phthalazin-5-yl)ethoxy]-N-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetamide
CID 165392919
4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]isoindole-1,3-dione
CID 165392959
4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-2,3-dihydroisoindol-1-one
CID 165392604
2-(hydroxymethyl)-1-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethyl]-5H-pyrrolo[2,3-d]pyridazin-4-one
CID 165393029
5-bromo-4-[2-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]ethoxy]-1H-pyridazin-6-one
CID 146231730
1-[1-[3-[4-[5-(difluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]propan-2-yl]-3-methyl-5H-pyrazolo[4,5-d]pyridazin-4-one
CID 174354236
4-[1-methoxy-3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propoxy]propan-2-yl]oxy-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146218460

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one?
The IUPAC name of 5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one (CID 165393200) is 5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one.
What is the SMILES notation for 5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one?
The canonical SMILES for 5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one is O=C(CCOCCc1cccc2c(=O)[nH]ncc12)N1CCN(c2ncc(C(F)F)cn2)CC1.
What is the InChIKey of 5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one?
The InChIKey is RSYVWXYNFNXLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O3/c23-20(24)16-12-25-22(26-13-16)30-8-6-29(7-9-30)19(31)5-11-33-10-4-15-2-1-3-17-18(15)14-27-28-21(17)32/h1-3,12-14,20H,4-11H2,(H,28,32).
What are the key properties of 5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one?
5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one has a molecular weight of 458.47 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[4-[5-(difluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]-2H-phthalazin-1-one is sourced from PubChem (CID 165393200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).