tert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate

C20H23BrN4O4 — CID 118458700

IUPACtert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate
SMILESCOCCN(C(=O)OC(C)(C)C)c1cc(Oc2ccccc2)nc2c(Br)cnn12
InChIInChI=1S/C20H23BrN4O4/c1-20(2,3)29-19(26)24(10-11-27-4)17-12-16(28-14-8-6-5-7-9-14)23-18-15(21)13-22-25(17)18/h5-9,12-13H,10-11H2,1-4H3
InChIKeyDAGCNCMAVURIMG-UHFFFAOYSA-N
MW463.33 g/mol
LogP4.67
Rot. Bonds6

About tert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate

tert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate (PubChem CID 118458700) has the molecular formula C20H23BrN4O4 and a molecular weight of 463.33 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate
PubChem CID118458700
Molecular FormulaC20H23BrN4O4
Molecular Weight463.33 g/mol
Exact Mass462.09
IUPAC Nametert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate
SMILESCOCCN(C(=O)OC(C)(C)C)c1cc(Oc2ccccc2)nc2c(Br)cnn12
InChIInChI=1S/C20H23BrN4O4/c1-20(2,3)29-19(26)24(10-11-27-4)17-12-16(28-14-8-6-5-7-9-14)23-18-15(21)13-22-25(17)18/h5-9,12-13H,10-11H2,1-4H3
InChIKeyDAGCNCMAVURIMG-UHFFFAOYSA-N
XLogP4.67
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] tert-butyl carbonate
CID 118452832
tert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate
CID 90176084
tert-butyl N-[3-bromo-5-(2,3-difluorophenoxy)pyrazolo[1,5-a]pyrimidin-7-yl]-N-[2-(4-fluoropiperidin-1-yl)ethyl]carbamate
CID 118458710
tert-butyl N-(3-bromo-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-(pyridin-3-ylmethyl)carbamate
CID 21068477
tert-butyl N-(4-bromo-2-pyridinyl)-N-(2-methoxyethyl)carbamate
CID 156580264
[(1S,2S)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]methyl]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1S,2S)-2-(hydroxymethyl)cyclohexyl]methyl]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 158022459
[(1S,2R)-2-[[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;tert-butyl N-[3-bromo-5-[[(1R,2S)-2-(hydroxymethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 157367955
tert-butyl N-(3-ethenyl-5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-N-propylcarbamate
CID 126491491
3-[2-[(5-chloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]indole-1-carboxylic acid
CID 135376730
tert-butyl N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methylcarbamate
CID 21068496
tert-butyl N-[2-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxyethyl]-N-(2-hydroxyethyl)carbamate
CID 90448134
tert-butyl N-[3-bromo-5-(2-hydroxypentan-3-ylamino)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(cyclohexylmethyl)carbamate
CID 137396476

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate?
The IUPAC name of tert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate (CID 118458700) is tert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate is COCCN(C(=O)OC(C)(C)C)c1cc(Oc2ccccc2)nc2c(Br)cnn12.
What is the InChIKey of tert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate?
The InChIKey is DAGCNCMAVURIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O4/c1-20(2,3)29-19(26)24(10-11-27-4)17-12-16(28-14-8-6-5-7-9-14)23-18-15(21)13-22-25(17)18/h5-9,12-13H,10-11H2,1-4H3.
What are the key properties of tert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate?
tert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate has a molecular weight of 463.33 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-5-phenoxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 118458700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).