methyl 2-[4-oxo-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]methyl]phthalazin-1-yl]acetate

C23H27N7O4 — CID 24962292

IUPACmethyl 2-[4-oxo-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]methyl]phthalazin-1-yl]acetate
SMILESCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ncccn3)CC2)c(=O)c2ccccc12
InChIInChI=1S/C23H27N7O4/c1-34-21(32)15-19-17-5-2-3-6-18(17)22(33)30(27-19)16-26-20(31)7-10-28-11-13-29(14-12-28)23-24-8-4-9-25-23/h2-6,8-9H,7,10-16H2,1H3,(H,26,31)
InChIKeyFLKGLIIPAIDWJI-UHFFFAOYSA-N
MW465.51 g/mol
LogP0.19
Rot. Bonds8

About methyl 2-[4-oxo-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]methyl]phthalazin-1-yl]acetate

methyl 2-[4-oxo-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]methyl]phthalazin-1-yl]acetate (PubChem CID 24962292) has the molecular formula C23H27N7O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is methyl 2-[4-oxo-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]methyl]phthalazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-oxo-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]methyl]phthalazin-1-yl]acetate
PubChem CID24962292
Molecular FormulaC23H27N7O4
Molecular Weight465.51 g/mol
Exact Mass465.21
IUPAC Namemethyl 2-[4-oxo-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]methyl]phthalazin-1-yl]acetate
SMILESCOC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ncccn3)CC2)c(=O)c2ccccc12
InChIInChI=1S/C23H27N7O4/c1-34-21(32)15-19-17-5-2-3-6-18(17)22(33)30(27-19)16-26-20(31)7-10-28-11-13-29(14-12-28)23-24-8-4-9-25-23/h2-6,8-9H,7,10-16H2,1H3,(H,26,31)
InChIKeyFLKGLIIPAIDWJI-UHFFFAOYSA-N
XLogP0.19
TPSA122.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[4-oxo-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]methyl]phthalazin-1-yl]acetate with MolForge

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Related Compounds

4-oxo-3-pentyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]phthalazine-1-carboxamide
CID 46545559
N-[2-(4-methoxyphenoxy)ethyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030502
methyl 4-[[4-(2-methoxy-2-oxoethyl)-1-oxophthalazin-2-yl]methyl]piperidine-1-carboxylate
CID 166812548
N-(1-phenylethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 24588722
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109022602
methyl 1-[[4-(2-methoxy-2-oxoethyl)-1-oxophthalazin-2-yl]methyl]cyclopropane-1-carboxylate
CID 153097365
N-(3-phenylpropyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030501
N-(2-tert-butylphenyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 109030534
2-(1-benzofuran-3-yl)-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 139755694
2-hexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phthalazin-1-one
CID 7928690
ethyl 2-[3-[[N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propanoyl]anilino]methyl]-4-oxophthalazin-1-yl]acetate
CID 69338286
4-oxo-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]phthalazine-1-carboxylic acid
CID 16611070

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-oxo-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]methyl]phthalazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-oxo-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]methyl]phthalazin-1-yl]acetate (CID 24962292) is methyl 2-[4-oxo-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]methyl]phthalazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-oxo-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]methyl]phthalazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-oxo-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]methyl]phthalazin-1-yl]acetate is COC(=O)Cc1nn(CNC(=O)CCN2CCN(c3ncccn3)CC2)c(=O)c2ccccc12.
What is the InChIKey of methyl 2-[4-oxo-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]methyl]phthalazin-1-yl]acetate?
The InChIKey is FLKGLIIPAIDWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O4/c1-34-21(32)15-19-17-5-2-3-6-18(17)22(33)30(27-19)16-26-20(31)7-10-28-11-13-29(14-12-28)23-24-8-4-9-25-23/h2-6,8-9H,7,10-16H2,1H3,(H,26,31).
What are the key properties of methyl 2-[4-oxo-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]methyl]phthalazin-1-yl]acetate?
methyl 2-[4-oxo-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]methyl]phthalazin-1-yl]acetate has a molecular weight of 465.51 g/mol, XLogP of 0.19, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-oxo-3-[[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]methyl]phthalazin-1-yl]acetate is sourced from PubChem (CID 24962292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).