benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C35H49N9O3Si — CID 58177281

IUPACbenzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESC[C@H]1C[C@H](Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3ccn(COCC[Si](C)(C)C)c3n2)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C35H49N9O3Si/c1-26-19-28(23-44(22-26)35(45)47-24-27-9-7-6-8-10-27)38-32-29(20-37-34(40-32)42-15-13-41(2)14-16-42)31-21-36-30-11-12-43(33(30)39-31)25-46-17-18-48(3,4)5/h6-12,20-21,26,28H,13-19,22-25H2,1-5H3,(H,37,38,40)/t26-,28-/m0/s1
InChIKeyZODRYXVQRNPKHT-XCZPVHLTSA-N
MW671.92 g/mol
LogP5.41
Rot. Bonds11

About benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate

benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 58177281) has the molecular formula C35H49N9O3Si and a molecular weight of 671.92 g/mol. Its IUPAC name is benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID58177281
Molecular FormulaC35H49N9O3Si
Molecular Weight671.92 g/mol
Exact Mass671.37
IUPAC Namebenzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESC[C@H]1C[C@H](Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3ccn(COCC[Si](C)(C)C)c3n2)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C35H49N9O3Si/c1-26-19-28(23-44(22-26)35(45)47-24-27-9-7-6-8-10-27)38-32-29(20-37-34(40-32)42-15-13-41(2)14-16-42)31-21-36-30-11-12-43(33(30)39-31)25-46-17-18-48(3,4)5/h6-12,20-21,26,28H,13-19,22-25H2,1-5H3,(H,37,38,40)/t26-,28-/m0/s1
InChIKeyZODRYXVQRNPKHT-XCZPVHLTSA-N
XLogP5.41
TPSA113.77 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500671.92
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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CID 59548279
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CID 70983629
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CID 71264006
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CID 44144267
CID 9803404
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CID 9867984
CID 9867984

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 58177281) is benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is C[C@H]1C[C@H](Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3ccn(COCC[Si](C)(C)C)c3n2)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is ZODRYXVQRNPKHT-XCZPVHLTSA-N. The full InChI is InChI=1S/C35H49N9O3Si/c1-26-19-28(23-44(22-26)35(45)47-24-27-9-7-6-8-10-27)38-32-29(20-37-34(40-32)42-15-13-41(2)14-16-42)31-21-36-30-11-12-43(33(30)39-31)25-46-17-18-48(3,4)5/h6-12,20-21,26,28H,13-19,22-25H2,1-5H3,(H,37,38,40)/t26-,28-/m0/s1.
What are the key properties of benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 671.92 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 58177281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).