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

C40H55BrFN5O4Si2 — CID 70215425

IUPACethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1(F)CC12CCC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)CC2
InChIInChI=1S/C40H55BrFN5O4Si2/c1-8-51-38(48)40(42)26-39(40)18-16-30(17-19-39)35-34(41)37(46(27-49-20-22-52(2,3)4)28-50-21-23-53(5,6)7)47-36(45-35)32(25-44-47)31-14-15-33(43-24-31)29-12-10-9-11-13-29/h9-15,24-25,30H,8,16-23,26-28H2,1-7H3
InChIKeyPHZJHJJZFLMDOC-UHFFFAOYSA-N
MW824.98 g/mol
LogP9.97
Rot. Bonds16

About ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[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]-2-fluorospiro[2.5]octane-2-carboxylate (PubChem CID 70215425) has the molecular formula C40H55BrFN5O4Si2 and a molecular weight of 824.98 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]-2-fluorospiro[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]-2-fluorospiro[2.5]octane-2-carboxylate
PubChem CID70215425
Molecular FormulaC40H55BrFN5O4Si2
Molecular Weight824.98 g/mol
Exact Mass823.30
IUPAC Nameethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1(F)CC12CCC(c1nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1Br)CC2
InChIInChI=1S/C40H55BrFN5O4Si2/c1-8-51-38(48)40(42)26-39(40)18-16-30(17-19-39)35-34(41)37(46(27-49-20-22-52(2,3)4)28-50-21-23-53(5,6)7)47-36(45-35)32(25-44-47)31-14-15-33(43-24-31)29-12-10-9-11-13-29/h9-15,24-25,30H,8,16-23,26-28H2,1-7H3
InChIKeyPHZJHJJZFLMDOC-UHFFFAOYSA-N
XLogP9.97
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.98
LogP ≤ 59.97
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]-2-fluorospiro[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]-2-fluorospiro[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]-2-fluorospiro[2.5]octane-2-carboxylate (CID 70215425) is ethyl 6-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2-fluorospiro[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]-2-fluorospiro[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]-2-fluorospiro[2.5]octane-2-carboxylate is CCOC(=O)C1(F)CC12CCC(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]-2-fluorospiro[2.5]octane-2-carboxylate?
The InChIKey is PHZJHJJZFLMDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55BrFN5O4Si2/c1-8-51-38(48)40(42)26-39(40)18-16-30(17-19-39)35-34(41)37(46(27-49-20-22-52(2,3)4)28-50-21-23-53(5,6)7)47-36(45-35)32(25-44-47)31-14-15-33(43-24-31)29-12-10-9-11-13-29/h9-15,24-25,30H,8,16-23,26-28H2,1-7H3.
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]-2-fluorospiro[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]-2-fluorospiro[2.5]octane-2-carboxylate has a molecular weight of 824.98 g/mol, XLogP of 9.97, 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]-2-fluorospiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 70215425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).