tert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate

C18H20BrN5O4 — CID 90176084

IUPACtert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)c1cc(Oc2cccnc2)nc2c(Br)cnn12
InChIInChI=1S/C18H20BrN5O4/c1-18(2,3)28-17(26)23(7-8-25)15-9-14(27-12-5-4-6-20-10-12)22-16-13(19)11-21-24(15)16/h4-6,9-11,25H,7-8H2,1-3H3
InChIKeyJBLQCABGHHUEEJ-UHFFFAOYSA-N
MW450.29 g/mol
LogP3.41
Rot. Bonds5

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

tert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate (PubChem CID 90176084) has the molecular formula C18H20BrN5O4 and a molecular weight of 450.29 g/mol. Its IUPAC name is tert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate
PubChem CID90176084
Molecular FormulaC18H20BrN5O4
Molecular Weight450.29 g/mol
Exact Mass449.07
IUPAC Nametert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate
SMILESCC(C)(C)OC(=O)N(CCO)c1cc(Oc2cccnc2)nc2c(Br)cnn12
InChIInChI=1S/C18H20BrN5O4/c1-18(2,3)28-17(26)23(7-8-25)15-9-14(27-12-5-4-6-20-10-12)22-16-13(19)11-21-24(15)16/h4-6,9-11,25H,7-8H2,1-3H3
InChIKeyJBLQCABGHHUEEJ-UHFFFAOYSA-N
XLogP3.41
TPSA102.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.29
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate?
The IUPAC name of tert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate (CID 90176084) is tert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate?
The canonical SMILES for tert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate is CC(C)(C)OC(=O)N(CCO)c1cc(Oc2cccnc2)nc2c(Br)cnn12.
What is the InChIKey of tert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate?
The InChIKey is JBLQCABGHHUEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN5O4/c1-18(2,3)28-17(26)23(7-8-25)15-9-14(27-12-5-4-6-20-10-12)22-16-13(19)11-21-24(15)16/h4-6,9-11,25H,7-8H2,1-3H3.
What are the key properties of tert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate?
tert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate has a molecular weight of 450.29 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromo-5-pyridin-3-yloxypyrazolo[1,5-a]pyrimidin-7-yl)-N-(2-hydroxyethyl)carbamate is sourced from PubChem (CID 90176084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).