tert-butyl 4-[6-acetyl-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C41H60N6O5Si2 — CID 67494585

IUPACtert-butyl 4-[6-acetyl-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(=O)c1c(C2CCN(C(=O)OC(C)(C)C)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C41H60N6O5Si2/c1-30(48)36-37(32-18-20-45(21-19-32)40(49)52-41(2,3)4)44-38-34(33-16-17-35(42-26-33)31-14-12-11-13-15-31)27-43-47(38)39(36)46(28-50-22-24-53(5,6)7)29-51-23-25-54(8,9)10/h11-17,26-27,32H,18-25,28-29H2,1-10H3
InChIKeyFMRAHRFSJMQJEN-UHFFFAOYSA-N
MW773.14 g/mol
LogP9.21
Rot. Bonds15

About tert-butyl 4-[6-acetyl-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 4-[6-acetyl-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 67494585) has the molecular formula C41H60N6O5Si2 and a molecular weight of 773.14 g/mol. Its IUPAC name is tert-butyl 4-[6-acetyl-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-acetyl-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID67494585
Molecular FormulaC41H60N6O5Si2
Molecular Weight773.14 g/mol
Exact Mass772.42
IUPAC Nametert-butyl 4-[6-acetyl-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCC(=O)c1c(C2CCN(C(=O)OC(C)(C)C)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C
InChIInChI=1S/C41H60N6O5Si2/c1-30(48)36-37(32-18-20-45(21-19-32)40(49)52-41(2,3)4)44-38-34(33-16-17-35(42-26-33)31-14-12-11-13-15-31)27-43-47(38)39(36)46(28-50-22-24-53(5,6)7)29-51-23-25-54(8,9)10/h11-17,26-27,32H,18-25,28-29H2,1-10H3
InChIKeyFMRAHRFSJMQJEN-UHFFFAOYSA-N
XLogP9.21
TPSA111.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.14
LogP ≤ 59.21
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 tert-butyl 4-[6-acetyl-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-acetyl-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 67494585) is tert-butyl 4-[6-acetyl-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-acetyl-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-acetyl-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CC(=O)c1c(C2CCN(C(=O)OC(C)(C)C)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl 4-[6-acetyl-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is FMRAHRFSJMQJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N6O5Si2/c1-30(48)36-37(32-18-20-45(21-19-32)40(49)52-41(2,3)4)44-38-34(33-16-17-35(42-26-33)31-14-12-11-13-15-31)27-43-47(38)39(36)46(28-50-22-24-53(5,6)7)29-51-23-25-54(8,9)10/h11-17,26-27,32H,18-25,28-29H2,1-10H3.
What are the key properties of tert-butyl 4-[6-acetyl-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[6-acetyl-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 773.14 g/mol, XLogP of 9.21, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-acetyl-7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67494585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).