[1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)-3-methylazetidin-3-yl] N-tert-butyl-N-methylcarbamate

C17H21BrClN5O2 — CID 142769658

IUPAC[1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)-3-methylazetidin-3-yl] N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OC1(C)CN(c2nc3ncc(Br)cc3nc2Cl)C1)C(C)(C)C
InChIInChI=1S/C17H21BrClN5O2/c1-16(2,3)23(5)15(25)26-17(4)8-24(9-17)14-12(19)21-11-6-10(18)7-20-13(11)22-14/h6-7H,8-9H2,1-5H3
InChIKeyIYLZSWQYNACJDU-UHFFFAOYSA-N
MW442.75 g/mol
LogP3.89
Rot. Bonds2

About [1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)-3-methylazetidin-3-yl] N-tert-butyl-N-methylcarbamate

[1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)-3-methylazetidin-3-yl] N-tert-butyl-N-methylcarbamate (PubChem CID 142769658) has the molecular formula C17H21BrClN5O2 and a molecular weight of 442.75 g/mol. Its IUPAC name is [1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)-3-methylazetidin-3-yl] N-tert-butyl-N-methylcarbamate.

Molecular Properties

Compound Name[1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)-3-methylazetidin-3-yl] N-tert-butyl-N-methylcarbamate
PubChem CID142769658
Molecular FormulaC17H21BrClN5O2
Molecular Weight442.75 g/mol
Exact Mass441.06
IUPAC Name[1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)-3-methylazetidin-3-yl] N-tert-butyl-N-methylcarbamate
SMILESCN(C(=O)OC1(C)CN(c2nc3ncc(Br)cc3nc2Cl)C1)C(C)(C)C
InChIInChI=1S/C17H21BrClN5O2/c1-16(2,3)23(5)15(25)26-17(4)8-24(9-17)14-12(19)21-11-6-10(18)7-20-13(11)22-14/h6-7H,8-9H2,1-5H3
InChIKeyIYLZSWQYNACJDU-UHFFFAOYSA-N
XLogP3.89
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.75
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)-3-methylazetidin-3-yl] N-tert-butyl-N-methylcarbamate?
The IUPAC name of [1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)-3-methylazetidin-3-yl] N-tert-butyl-N-methylcarbamate (CID 142769658) is [1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)-3-methylazetidin-3-yl] N-tert-butyl-N-methylcarbamate.
What is the SMILES notation for [1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)-3-methylazetidin-3-yl] N-tert-butyl-N-methylcarbamate?
The canonical SMILES for [1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)-3-methylazetidin-3-yl] N-tert-butyl-N-methylcarbamate is CN(C(=O)OC1(C)CN(c2nc3ncc(Br)cc3nc2Cl)C1)C(C)(C)C.
What is the InChIKey of [1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)-3-methylazetidin-3-yl] N-tert-butyl-N-methylcarbamate?
The InChIKey is IYLZSWQYNACJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClN5O2/c1-16(2,3)23(5)15(25)26-17(4)8-24(9-17)14-12(19)21-11-6-10(18)7-20-13(11)22-14/h6-7H,8-9H2,1-5H3.
What are the key properties of [1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)-3-methylazetidin-3-yl] N-tert-butyl-N-methylcarbamate?
[1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)-3-methylazetidin-3-yl] N-tert-butyl-N-methylcarbamate has a molecular weight of 442.75 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(7-bromo-2-chloropyrido[2,3-b]pyrazin-3-yl)-3-methylazetidin-3-yl] N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 142769658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).