ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate

C33H59N5O6Si2 — CID 67494273

IUPACditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H59N5O6Si2/c1-32(2,3)43-30(39)27-14-13-25(22-37(27)31(40)44-33(4,5)6)26-21-29(38-28(35-26)15-16-34-38)36(23-41-17-19-45(7,8)9)24-42-18-20-46(10,11)12/h15-16,21,25,27H,13-14,17-20,22-24H2,1-12H3
InChIKeyPLHXBJDQAHUUKM-UHFFFAOYSA-N
MW678.04 g/mol
LogP6.99
Rot. Bonds13

About ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate

ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (PubChem CID 67494273) has the molecular formula C33H59N5O6Si2 and a molecular weight of 678.04 g/mol. Its IUPAC name is ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
PubChem CID67494273
Molecular FormulaC33H59N5O6Si2
Molecular Weight678.04 g/mol
Exact Mass677.40
IUPAC Nameditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C33H59N5O6Si2/c1-32(2,3)43-30(39)27-14-13-25(22-37(27)31(40)44-33(4,5)6)26-21-29(38-28(35-26)15-16-34-38)36(23-41-17-19-45(7,8)9)24-42-18-20-46(10,11)12/h15-16,21,25,27H,13-14,17-20,22-24H2,1-12H3
InChIKeyPLHXBJDQAHUUKM-UHFFFAOYSA-N
XLogP6.99
TPSA107.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.04
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate (CID 67494273) is ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3nccc3n2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
The InChIKey is PLHXBJDQAHUUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H59N5O6Si2/c1-32(2,3)43-30(39)27-14-13-25(22-37(27)31(40)44-33(4,5)6)26-21-29(38-28(35-26)15-16-34-38)36(23-41-17-19-45(7,8)9)24-42-18-20-46(10,11)12/h15-16,21,25,27H,13-14,17-20,22-24H2,1-12H3.
What are the key properties of ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate?
ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate has a molecular weight of 678.04 g/mol, XLogP of 6.99, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 5-[7-[bis(2-trimethylsilylethoxymethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1,2-dicarboxylate is sourced from PubChem (CID 67494273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).