tert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate

C20H22BrN5O2 — CID 118670163

IUPACtert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3cnc4c(Br)cnn4c3)cc2)CNC1
InChIInChI=1S/C20H22BrN5O2/c1-19(2,3)28-18(27)25-20(11-22-12-20)15-6-4-13(5-7-15)14-8-23-17-16(21)9-24-26(17)10-14/h4-10,22H,11-12H2,1-3H3,(H,25,27)
InChIKeyCZYQZSZPSFSILA-UHFFFAOYSA-N
MW444.33 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate

tert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate (PubChem CID 118670163) has the molecular formula C20H22BrN5O2 and a molecular weight of 444.33 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate
PubChem CID118670163
Molecular FormulaC20H22BrN5O2
Molecular Weight444.33 g/mol
Exact Mass443.10
IUPAC Nametert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(-c3cnc4c(Br)cnn4c3)cc2)CNC1
InChIInChI=1S/C20H22BrN5O2/c1-19(2,3)28-18(27)25-20(11-22-12-20)15-6-4-13(5-7-15)14-8-23-17-16(21)9-24-26(17)10-14/h4-10,22H,11-12H2,1-3H3,(H,25,27)
InChIKeyCZYQZSZPSFSILA-UHFFFAOYSA-N
XLogP3.48
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate (CID 118670163) is tert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(-c3cnc4c(Br)cnn4c3)cc2)CNC1.
What is the InChIKey of tert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate?
The InChIKey is CZYQZSZPSFSILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O2/c1-19(2,3)28-18(27)25-20(11-22-12-20)15-6-4-13(5-7-15)14-8-23-17-16(21)9-24-26(17)10-14/h4-10,22H,11-12H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate?
tert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate has a molecular weight of 444.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 118670163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).