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

C33H46BrFN6O5Si2 — CID 67494784

IUPAC[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(hydroxymethyl)cyclopropyl]carbamic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(CN(C(=O)O)C2(CO)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C33H46BrFN6O5Si2/c1-47(2,3)13-11-45-21-39(22-46-12-14-48(4,5)6)31-29(34)28(19-40(32(43)44)33(20-42)9-10-33)38-30-26(18-37-41(30)31)24-15-23-16-25(35)7-8-27(23)36-17-24/h7-8,15-18,42H,9-14,19-22H2,1-6H3,(H,43,44)
InChIKeyZLFSJXJPBKQUGU-UHFFFAOYSA-N
MW761.84 g/mol
LogP7.28
Rot. Bonds16

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

[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(hydroxymethyl)cyclopropyl]carbamic acid (PubChem CID 67494784) has the molecular formula C33H46BrFN6O5Si2 and a molecular weight of 761.84 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-(hydroxymethyl)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-(hydroxymethyl)cyclopropyl]carbamic acid
PubChem CID67494784
Molecular FormulaC33H46BrFN6O5Si2
Molecular Weight761.84 g/mol
Exact Mass760.22
IUPAC Name[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(hydroxymethyl)cyclopropyl]carbamic acid
SMILESC[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(CN(C(=O)O)C2(CO)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12
InChIInChI=1S/C33H46BrFN6O5Si2/c1-47(2,3)13-11-45-21-39(22-46-12-14-48(4,5)6)31-29(34)28(19-40(32(43)44)33(20-42)9-10-33)38-30-26(18-37-41(30)31)24-15-23-16-25(35)7-8-27(23)36-17-24/h7-8,15-18,42H,9-14,19-22H2,1-6H3,(H,43,44)
InChIKeyZLFSJXJPBKQUGU-UHFFFAOYSA-N
XLogP7.28
TPSA125.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.84
LogP ≤ 57.28
H-Bond Donors ≤ 52
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-(hydroxymethyl)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-(hydroxymethyl)cyclopropyl]carbamic acid (CID 67494784) is [7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(hydroxymethyl)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-(hydroxymethyl)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-(hydroxymethyl)cyclopropyl]carbamic acid is C[Si](C)(C)CCOCN(COCC[Si](C)(C)C)c1c(Br)c(CN(C(=O)O)C2(CO)CC2)nc2c(-c3cnc4ccc(F)cc4c3)cnn12.
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-(hydroxymethyl)cyclopropyl]carbamic acid?
The InChIKey is ZLFSJXJPBKQUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46BrFN6O5Si2/c1-47(2,3)13-11-45-21-39(22-46-12-14-48(4,5)6)31-29(34)28(19-40(32(43)44)33(20-42)9-10-33)38-30-26(18-37-41(30)31)24-15-23-16-25(35)7-8-27(23)36-17-24/h7-8,15-18,42H,9-14,19-22H2,1-6H3,(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-(hydroxymethyl)cyclopropyl]carbamic acid?
[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methyl-[1-(hydroxymethyl)cyclopropyl]carbamic acid has a molecular weight of 761.84 g/mol, XLogP of 7.28, 16 rotatable bonds, 2 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-(hydroxymethyl)cyclopropyl]carbamic acid is sourced from PubChem (CID 67494784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).