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

C46H72N6O5Si2 — CID 66900357

IUPACtert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxypentyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCCCC(Cc1c(C2CCN(C(=O)OC(C)(C)C)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)OCC
InChIInChI=1S/C46H72N6O5Si2/c1-12-17-38(56-13-2)30-39-42(36-22-24-50(25-23-36)45(53)57-46(3,4)5)49-43-40(37-20-21-41(47-31-37)35-18-15-14-16-19-35)32-48-52(43)44(39)51(33-54-26-28-58(6,7)8)34-55-27-29-59(9,10)11/h14-16,18-21,31-32,36,38H,12-13,17,22-30,33-34H2,1-11H3
InChIKeyNAQDYFQIUKXQQV-UHFFFAOYSA-N
MW845.29 g/mol
LogP10.75
Rot. Bonds20

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

tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxypentyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 66900357) has the molecular formula C46H72N6O5Si2 and a molecular weight of 845.29 g/mol. Its IUPAC name is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxypentyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxypentyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
PubChem CID66900357
Molecular FormulaC46H72N6O5Si2
Molecular Weight845.29 g/mol
Exact Mass844.51
IUPAC Nametert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxypentyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
SMILESCCCC(Cc1c(C2CCN(C(=O)OC(C)(C)C)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)OCC
InChIInChI=1S/C46H72N6O5Si2/c1-12-17-38(56-13-2)30-39-42(36-22-24-50(25-23-36)45(53)57-46(3,4)5)49-43-40(37-20-21-41(47-31-37)35-18-15-14-16-19-35)32-48-52(43)44(39)51(33-54-26-28-58(6,7)8)34-55-27-29-59(9,10)11/h14-16,18-21,31-32,36,38H,12-13,17,22-30,33-34H2,1-11H3
InChIKeyNAQDYFQIUKXQQV-UHFFFAOYSA-N
XLogP10.75
TPSA103.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.29
LogP ≤ 510.75
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-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxypentyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxypentyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 66900357) is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxypentyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxypentyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxypentyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CCCC(Cc1c(C2CCN(C(=O)OC(C)(C)C)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)OCC.
What is the InChIKey of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxypentyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
The InChIKey is NAQDYFQIUKXQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H72N6O5Si2/c1-12-17-38(56-13-2)30-39-42(36-22-24-50(25-23-36)45(53)57-46(3,4)5)49-43-40(37-20-21-41(47-31-37)35-18-15-14-16-19-35)32-48-52(43)44(39)51(33-54-26-28-58(6,7)8)34-55-27-29-59(9,10)11/h14-16,18-21,31-32,36,38H,12-13,17,22-30,33-34H2,1-11H3.
What are the key properties of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxypentyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxypentyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 845.29 g/mol, XLogP of 10.75, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(2-ethoxypentyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66900357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).