1-piperazin-1-yl-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-1-one

C22H33N7O2Si — CID 67054960

IUPAC1-piperazin-1-yl-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-1-one
SMILESCC(C(=O)N1CCNCC1)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1
InChIInChI=1S/C22H33N7O2Si/c1-17(22(30)27-9-6-23-7-10-27)29-14-18(13-26-29)20-19-5-8-28(21(19)25-15-24-20)16-31-11-12-32(2,3)4/h5,8,13-15,17,23H,6-7,9-12,16H2,1-4H3
InChIKeyMXSGMXXIUGPECM-UHFFFAOYSA-N
MW455.64 g/mol
LogP2.60
Rot. Bonds8

About 1-piperazin-1-yl-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-1-one

1-piperazin-1-yl-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-1-one (PubChem CID 67054960) has the molecular formula C22H33N7O2Si and a molecular weight of 455.64 g/mol. Its IUPAC name is 1-piperazin-1-yl-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-piperazin-1-yl-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-1-one
PubChem CID67054960
Molecular FormulaC22H33N7O2Si
Molecular Weight455.64 g/mol
Exact Mass455.25
IUPAC Name1-piperazin-1-yl-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-1-one
SMILESCC(C(=O)N1CCNCC1)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1
InChIInChI=1S/C22H33N7O2Si/c1-17(22(30)27-9-6-23-7-10-27)29-14-18(13-26-29)20-19-5-8-28(21(19)25-15-24-20)16-31-11-12-32(2,3)4/h5,8,13-15,17,23H,6-7,9-12,16H2,1-4H3
InChIKeyMXSGMXXIUGPECM-UHFFFAOYSA-N
XLogP2.60
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-yl-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-1-one?
The IUPAC name of 1-piperazin-1-yl-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-1-one (CID 67054960) is 1-piperazin-1-yl-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-1-one.
What is the SMILES notation for 1-piperazin-1-yl-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-1-one?
The canonical SMILES for 1-piperazin-1-yl-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-1-one is CC(C(=O)N1CCNCC1)n1cc(-c2ncnc3c2ccn3COCC[Si](C)(C)C)cn1.
What is the InChIKey of 1-piperazin-1-yl-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-1-one?
The InChIKey is MXSGMXXIUGPECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7O2Si/c1-17(22(30)27-9-6-23-7-10-27)29-14-18(13-26-29)20-19-5-8-28(21(19)25-15-24-20)16-31-11-12-32(2,3)4/h5,8,13-15,17,23H,6-7,9-12,16H2,1-4H3.
What are the key properties of 1-piperazin-1-yl-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-1-one?
1-piperazin-1-yl-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-1-one has a molecular weight of 455.64 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-yl-2-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propan-1-one is sourced from PubChem (CID 67054960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).