[1-[7-bromo-2-(2-hydroxyethylamino)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-methylcarbamic acid

C14H17BrN6O3 — CID 89477584

IUPAC[1-[7-bromo-2-(2-hydroxyethylamino)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CN(c2nc3ncc(Br)cc3nc2NCCO)C1
InChIInChI=1S/C14H17BrN6O3/c1-20(14(23)24)9-6-21(7-9)13-12(16-2-3-22)18-10-4-8(15)5-17-11(10)19-13/h4-5,9,22H,2-3,6-7H2,1H3,(H,16,18)(H,23,24)
InChIKeyXUJONLNMDKKPLC-UHFFFAOYSA-N
MW397.23 g/mol
LogP0.99
Rot. Bonds5

About [1-[7-bromo-2-(2-hydroxyethylamino)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-methylcarbamic acid

[1-[7-bromo-2-(2-hydroxyethylamino)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-methylcarbamic acid (PubChem CID 89477584) has the molecular formula C14H17BrN6O3 and a molecular weight of 397.23 g/mol. Its IUPAC name is [1-[7-bromo-2-(2-hydroxyethylamino)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[1-[7-bromo-2-(2-hydroxyethylamino)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-methylcarbamic acid
PubChem CID89477584
Molecular FormulaC14H17BrN6O3
Molecular Weight397.23 g/mol
Exact Mass396.05
IUPAC Name[1-[7-bromo-2-(2-hydroxyethylamino)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CN(c2nc3ncc(Br)cc3nc2NCCO)C1
InChIInChI=1S/C14H17BrN6O3/c1-20(14(23)24)9-6-21(7-9)13-12(16-2-3-22)18-10-4-8(15)5-17-11(10)19-13/h4-5,9,22H,2-3,6-7H2,1H3,(H,16,18)(H,23,24)
InChIKeyXUJONLNMDKKPLC-UHFFFAOYSA-N
XLogP0.99
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-[7-bromo-2-(2-hydroxyethylamino)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-methylcarbamic acid?
The IUPAC name of [1-[7-bromo-2-(2-hydroxyethylamino)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-methylcarbamic acid (CID 89477584) is [1-[7-bromo-2-(2-hydroxyethylamino)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [1-[7-bromo-2-(2-hydroxyethylamino)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [1-[7-bromo-2-(2-hydroxyethylamino)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-methylcarbamic acid is CN(C(=O)O)C1CN(c2nc3ncc(Br)cc3nc2NCCO)C1.
What is the InChIKey of [1-[7-bromo-2-(2-hydroxyethylamino)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-methylcarbamic acid?
The InChIKey is XUJONLNMDKKPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN6O3/c1-20(14(23)24)9-6-21(7-9)13-12(16-2-3-22)18-10-4-8(15)5-17-11(10)19-13/h4-5,9,22H,2-3,6-7H2,1H3,(H,16,18)(H,23,24).
What are the key properties of [1-[7-bromo-2-(2-hydroxyethylamino)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-methylcarbamic acid?
[1-[7-bromo-2-(2-hydroxyethylamino)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-methylcarbamic acid has a molecular weight of 397.23 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[7-bromo-2-(2-hydroxyethylamino)pyrido[2,3-b]pyrazin-3-yl]azetidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 89477584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).