ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate

C40H56BrN5O4Si2 — CID 70214450

IUPACethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1CC12CCC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)CC2
InChIInChI=1S/C40H56BrN5O4Si2/c1-8-50-39(47)33-24-40(33)18-16-30(17-19-40)36-35(41)38(45(27-48-20-22-51(2,3)4)28-49-21-23-52(5,6)7)46-37(44-36)32(26-43-46)31-14-15-34(42-25-31)29-12-10-9-11-13-29/h9-15,25-26,30,33H,8,16-24,27-28H2,1-7H3
InChIKeyNNFBORYZIYDDDQ-UHFFFAOYSA-N
MW806.99 g/mol
LogP9.88
Rot. Bonds16

About ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate

ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate (PubChem CID 70214450) has the molecular formula C40H56BrN5O4Si2 and a molecular weight of 806.99 g/mol. Its IUPAC name is ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate
PubChem CID70214450
Molecular FormulaC40H56BrN5O4Si2
Molecular Weight806.99 g/mol
Exact Mass805.31
IUPAC Nameethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1CC12CCC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)CC2
InChIInChI=1S/C40H56BrN5O4Si2/c1-8-50-39(47)33-24-40(33)18-16-30(17-19-40)36-35(41)38(45(27-48-20-22-51(2,3)4)28-49-21-23-52(5,6)7)46-37(44-36)32(26-43-46)31-14-15-34(42-25-31)29-12-10-9-11-13-29/h9-15,25-26,30,33H,8,16-24,27-28H2,1-7H3
InChIKeyNNFBORYZIYDDDQ-UHFFFAOYSA-N
XLogP9.88
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.99
LogP ≤ 59.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate?
The IUPAC name of ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate (CID 70214450) is ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate.
What is the SMILES notation for ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate?
The canonical SMILES for ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate is CCOC(=O)C1CC12CCC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)CC2.
What is the InChIKey of ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate?
The InChIKey is NNFBORYZIYDDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H56BrN5O4Si2/c1-8-50-39(47)33-24-40(33)18-16-30(17-19-40)36-35(41)38(45(27-48-20-22-51(2,3)4)28-49-21-23-52(5,6)7)46-37(44-36)32(26-43-46)31-14-15-34(42-25-31)29-12-10-9-11-13-29/h9-15,25-26,30,33H,8,16-24,27-28H2,1-7H3.
What are the key properties of ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate?
ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate has a molecular weight of 806.99 g/mol, XLogP of 9.88, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]spiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 70214450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).