[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(methoxymethyl)cyclopropyl]carbamic acid

C34H48BrFN6O5Si2 — CID 67494460

IUPAC[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(methoxymethyl)cyclopropyl]carbamic acid
SMILESCOCC1(N(Cc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)C(=O)O)CC1
InChIInChI=1S/C34H48BrFN6O5Si2/c1-45-21-34(10-11-34)41(33(43)44)20-29-30(35)32(40(22-46-12-14-48(2,3)4)23-47-13-15-49(5,6)7)42-31(39-29)27(19-38-42)25-16-24-17-26(36)8-9-28(24)37-18-25/h8-9,16-19H,10-15,20-23H2,1-7H3,(H,43,44)
InChIKeyGTKOKPLHGOQBDL-UHFFFAOYSA-N
MW775.87 g/mol
LogP7.94
Rot. Bonds17

About [7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(methoxymethyl)cyclopropyl]carbamic acid

[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(methoxymethyl)cyclopropyl]carbamic acid (PubChem CID 67494460) has the molecular formula C34H48BrFN6O5Si2 and a molecular weight of 775.87 g/mol. Its IUPAC name is [7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(methoxymethyl)cyclopropyl]carbamic acid.

Molecular Properties

Compound Name[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(methoxymethyl)cyclopropyl]carbamic acid
PubChem CID67494460
Molecular FormulaC34H48BrFN6O5Si2
Molecular Weight775.87 g/mol
Exact Mass774.24
IUPAC Name[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(methoxymethyl)cyclopropyl]carbamic acid
SMILESCOCC1(N(Cc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)C(=O)O)CC1
InChIInChI=1S/C34H48BrFN6O5Si2/c1-45-21-34(10-11-34)41(33(43)44)20-29-30(35)32(40(22-46-12-14-48(2,3)4)23-47-13-15-49(5,6)7)42-31(39-29)27(19-38-42)25-16-24-17-26(36)8-9-28(24)37-18-25/h8-9,16-19H,10-15,20-23H2,1-7H3,(H,43,44)
InChIKeyGTKOKPLHGOQBDL-UHFFFAOYSA-N
XLogP7.94
TPSA114.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.87
LogP ≤ 57.94
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of [7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(methoxymethyl)cyclopropyl]carbamic acid?
The IUPAC name of [7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(methoxymethyl)cyclopropyl]carbamic acid (CID 67494460) is [7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(methoxymethyl)cyclopropyl]carbamic acid.
What is the SMILES notation for [7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(methoxymethyl)cyclopropyl]carbamic acid?
The canonical SMILES for [7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(methoxymethyl)cyclopropyl]carbamic acid is COCC1(N(Cc2nc3c(-c4cnc5ccc(F)cc5c4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c2Br)C(=O)O)CC1.
What is the InChIKey of [7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(methoxymethyl)cyclopropyl]carbamic acid?
The InChIKey is GTKOKPLHGOQBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48BrFN6O5Si2/c1-45-21-34(10-11-34)41(33(43)44)20-29-30(35)32(40(22-46-12-14-48(2,3)4)23-47-13-15-49(5,6)7)42-31(39-29)27(19-38-42)25-16-24-17-26(36)8-9-28(24)37-18-25/h8-9,16-19H,10-15,20-23H2,1-7H3,(H,43,44).
What are the key properties of [7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(methoxymethyl)cyclopropyl]carbamic acid?
[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(methoxymethyl)cyclopropyl]carbamic acid has a molecular weight of 775.87 g/mol, XLogP of 7.94, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(methoxymethyl)cyclopropyl]carbamic acid is sourced from PubChem (CID 67494460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).