tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C60H103BrN10O8SSi4 — CID 159331805

IUPACtert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nc3ccnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2-c2cccs2)C1.CC(C)(C)OC(=O)N1CCCC(c2nc3ccnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)C1
InChIInChI=1S/C32H53N5O4SSi2.C28H50BrN5O4Si2/c1-32(2,3)41-31(38)35-16-10-12-25(22-35)29-28(26-13-11-19-42-26)30(37-27(34-29)14-15-33-37)36(23-39-17-20-43(4,5)6)24-40-18-21-44(7,8)9;1-28(2,3)38-27(35)32-14-10-11-22(19-32)25-24(29)26(34-23(31-25)12-13-30-34)33(20-36-15-17-39(4,5)6)21-37-16-18-40(7,8)9/h11,13-15,19,25H,10,12,16-18,20-24H2,1-9H3;12-13,22H,10-11,14-21H2,1-9H3
InChIKeyLFBAQEZERCVDND-UHFFFAOYSA-N
MW1316.86 g/mol
LogP15.04
Rot. Bonds25

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 159331805) has the molecular formula C60H103BrN10O8SSi4 and a molecular weight of 1316.86 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID159331805
Molecular FormulaC60H103BrN10O8SSi4
Molecular Weight1316.86 g/mol
Exact Mass1314.59
IUPAC Nametert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2nc3ccnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2-c2cccs2)C1.CC(C)(C)OC(=O)N1CCCC(c2nc3ccnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)C1
InChIInChI=1S/C32H53N5O4SSi2.C28H50BrN5O4Si2/c1-32(2,3)41-31(38)35-16-10-12-25(22-35)29-28(26-13-11-19-42-26)30(37-27(34-29)14-15-33-37)36(23-39-17-20-43(4,5)6)24-40-18-21-44(7,8)9;1-28(2,3)38-27(35)32-14-10-11-22(19-32)25-24(29)26(34-23(31-25)12-13-30-34)33(20-36-15-17-39(4,5)6)21-37-16-18-40(7,8)9/h11,13-15,19,25H,10,12,16-18,20-24H2,1-9H3;12-13,22H,10-11,14-21H2,1-9H3
InChIKeyLFBAQEZERCVDND-UHFFFAOYSA-N
XLogP15.04
TPSA162.86 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.86
LogP ≤ 515.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5S)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[5-(difluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294827
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[5-(difluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67294833
tert-butyl 4-[3-methyl-4-[5-[(3R)-3-methylmorpholin-4-yl]-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 169697362
tert-butyl (5R)-3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-[5-(difluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 173616705
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 57891456
Tert-butyl 3-(7-amino-6-bromo-3-thiophen-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 58972274
Tert-butyl 3-[7-amino-6-bromo-3-(5-methylthiophen-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 58972323
Tert-butyl 3-(7-amino-6-bromo-3-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 58972365
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(1-methylpyrazol-4-yl)-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 59427806
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 59427814
Tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-bromo-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
CID 59427816
Tert-butyl 4-(7-(bis((2-(trimethylsilyl)ethoxy)methyl)amino)-6-bromo-3-(6-phenylpyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 66584941

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 159331805) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2nc3ccnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2-c2cccs2)C1.CC(C)(C)OC(=O)N1CCCC(c2nc3ccnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)C1.
What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is LFBAQEZERCVDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N5O4SSi2.C28H50BrN5O4Si2/c1-32(2,3)41-31(38)35-16-10-12-25(22-35)29-28(26-13-11-19-42-26)30(37-27(34-29)14-15-33-37)36(23-39-17-20-43(4,5)6)24-40-18-21-44(7,8)9;1-28(2,3)38-27(35)32-14-10-11-22(19-32)25-24(29)26(34-23(31-25)12-13-30-34)33(20-36-15-17-39(4,5)6)21-37-16-18-40(7,8)9/h11,13-15,19,25H,10,12,16-18,20-24H2,1-9H3;12-13,22H,10-11,14-21H2,1-9H3.
What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 1316.86 g/mol, XLogP of 15.04, 25 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromopyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate;tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159331805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).