tert-butyl (3R)-3-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

C28H44N8O3Si — CID 156807329

IUPACtert-butyl (3R)-3-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCn1cc(Nc2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(C4CC4)cn(COCC[Si](C)(C)C)c3n2)cn1
InChIInChI=1S/C28H44N8O3Si/c1-28(2,3)39-27(37)35-11-10-20(16-35)30-24-23-22(19-8-9-19)17-36(18-38-12-13-40(5,6)7)25(23)33-26(32-24)31-21-14-29-34(4)15-21/h14-15,17,19-20H,8-13,16,18H2,1-7H3,(H2,30,31,32,33)/t20-/m1/s1
InChIKeyLARFDGWCOCFXQA-HXUWFJFHSA-N
MW568.80 g/mol
LogP5.52
Rot. Bonds10

About tert-butyl (3R)-3-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 156807329) has the molecular formula C28H44N8O3Si and a molecular weight of 568.80 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
PubChem CID156807329
Molecular FormulaC28H44N8O3Si
Molecular Weight568.80 g/mol
Exact Mass568.33
IUPAC Nametert-butyl (3R)-3-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILESCn1cc(Nc2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(C4CC4)cn(COCC[Si](C)(C)C)c3n2)cn1
InChIInChI=1S/C28H44N8O3Si/c1-28(2,3)39-27(37)35-11-10-20(16-35)30-24-23-22(19-8-9-19)17-36(18-38-12-13-40(5,6)7)25(23)33-26(32-24)31-21-14-29-34(4)15-21/h14-15,17,19-20H,8-13,16,18H2,1-7H3,(H2,30,31,32,33)/t20-/m1/s1
InChIKeyLARFDGWCOCFXQA-HXUWFJFHSA-N
XLogP5.52
TPSA111.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.80
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

tert-butyl (3S,5R)-3-methyl-5-[[3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 177243076
tert-butyl (3R)-3-[[5-bromo-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 140780943
[3-[[2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclobutyl]carbamic acid
CID 89457138
tert-butyl 4-[4-amino-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-5-yl]piperidine-1-carboxylate
CID 170747040
tert-butyl 3-[5-(oxan-4-yl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrrolidine-1-carboxylate
CID 177242977
tert-butyl (3R)-3-[[5-(cyclopropylmethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 153450172
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 123215679
tert-butyl 3-[6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 67464003
tert-butyl 3-[[1-(2-trimethylsilylethoxymethyl)pyrrol-3-yl]amino]piperidine-1-carboxylate
CID 175182585
tert-butyl 3-[8-[(1-methylpyrazol-4-yl)amino]-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]pyrrolidine-1-carboxylate
CID 118456699
tert-butyl (4R)-4-[[5-cyano-3-(oxan-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]-3,3-dimethylpyrrolidine-1-carboxylate
CID 177243059
tert-butyl (2S,4R)-4-[[5-bromo-2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpyrrolidine-1-carboxylate
CID 175796446

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (CID 156807329) is tert-butyl (3R)-3-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is Cn1cc(Nc2nc(N[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(C4CC4)cn(COCC[Si](C)(C)C)c3n2)cn1.
What is the InChIKey of tert-butyl (3R)-3-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is LARFDGWCOCFXQA-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H44N8O3Si/c1-28(2,3)39-27(37)35-11-10-20(16-35)30-24-23-22(19-8-9-19)17-36(18-38-12-13-40(5,6)7)25(23)33-26(32-24)31-21-14-29-34(4)15-21/h14-15,17,19-20H,8-13,16,18H2,1-7H3,(H2,30,31,32,33)/t20-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 568.80 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-cyclopropyl-2-[(1-methylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156807329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).