dimethyl 5-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate

C22H25N7O5 — CID 16618432

IUPACdimethyl 5-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CN2CCN(c3ncnc4c3cnn4C)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C22H25N7O5/c1-27-19-17(11-25-27)20(24-13-23-19)29-6-4-28(5-7-29)12-18(30)26-16-9-14(21(31)33-2)8-15(10-16)22(32)34-3/h8-11,13H,4-7,12H2,1-3H3,(H,26,30)
InChIKeyYCANTHFGCZVFCR-UHFFFAOYSA-N
MW467.49 g/mol
LogP0.70
Rot. Bonds6

About dimethyl 5-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 16618432) has the molecular formula C22H25N7O5 and a molecular weight of 467.49 g/mol. Its IUPAC name is dimethyl 5-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID16618432
Molecular FormulaC22H25N7O5
Molecular Weight467.49 g/mol
Exact Mass467.19
IUPAC Namedimethyl 5-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CN2CCN(c3ncnc4c3cnn4C)CC2)cc(C(=O)OC)c1
InChIInChI=1S/C22H25N7O5/c1-27-19-17(11-25-27)20(24-13-23-19)29-6-4-28(5-7-29)12-18(30)26-16-9-14(21(31)33-2)8-15(10-16)22(32)34-3/h8-11,13H,4-7,12H2,1-3H3,(H,26,30)
InChIKeyYCANTHFGCZVFCR-UHFFFAOYSA-N
XLogP0.70
TPSA131.78 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetamide
CID 16618426
2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-naphthalen-2-ylacetamide
CID 16608584
N-(2-methoxy-5-methylphenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetamide
CID 16608567
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetamide
CID 16618519
2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 16618364
N-(2,3-dichlorophenyl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetamide
CID 16608589
3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-phenylpropanamide
CID 43065535
2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(2-phenoxyethyl)acetamide
CID 18150374
N-[(2-fluorophenyl)methyl]-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetamide
CID 18150388
2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-(1-phenylethyl)acetamide
CID 16618370
2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]acetamide
CID 24624111
1-(2,6-dimethylpiperidin-1-yl)-2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 51334034

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate (CID 16618432) is dimethyl 5-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CN2CCN(c3ncnc4c3cnn4C)CC2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is YCANTHFGCZVFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O5/c1-27-19-17(11-25-27)20(24-13-23-19)29-6-4-28(5-7-29)12-18(30)26-16-9-14(21(31)33-2)8-15(10-16)22(32)34-3/h8-11,13H,4-7,12H2,1-3H3,(H,26,30).
What are the key properties of dimethyl 5-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 467.49 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 16618432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).