[1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol

C16H17BrClN3O2 — CID 166516806

IUPAC[1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol
SMILESCOc1nc(-c2cccc(Br)c2Cl)cnc1CN1CC(CO)C1
InChIInChI=1S/C16H17BrClN3O2/c1-23-16-14(8-21-6-10(7-21)9-22)19-5-13(20-16)11-3-2-4-12(17)15(11)18/h2-5,10,22H,6-9H2,1H3
InChIKeyQIAPXYHDENVEMR-UHFFFAOYSA-N
MW398.69 g/mol
LogP2.99
Rot. Bonds5

About [1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol

[1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol (PubChem CID 166516806) has the molecular formula C16H17BrClN3O2 and a molecular weight of 398.69 g/mol. Its IUPAC name is [1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol.

Molecular Properties

Compound Name[1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol
PubChem CID166516806
Molecular FormulaC16H17BrClN3O2
Molecular Weight398.69 g/mol
Exact Mass397.02
IUPAC Name[1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol
SMILESCOc1nc(-c2cccc(Br)c2Cl)cnc1CN1CC(CO)C1
InChIInChI=1S/C16H17BrClN3O2/c1-23-16-14(8-21-6-10(7-21)9-22)19-5-13(20-16)11-3-2-4-12(17)15(11)18/h2-5,10,22H,6-9H2,1H3
InChIKeyQIAPXYHDENVEMR-UHFFFAOYSA-N
XLogP2.99
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.69
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(3-methoxyazetidin-1-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxy-2-[(3-methoxyazetidin-1-yl)methyl]pyrazine
CID 139429863
ethyl 3-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 177214319
1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-methylazetidin-3-ol
CID 139430383
2-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[(3R)-3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]propan-2-ol
CID 139457771
N-[1-[[5-[2-chloro-3-[2-chloro-3-[5-[[3-(methanesulfonamido)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanesulfonamide
CID 139429523
1-[[8-[2-chloro-3-[2-chloro-3-[5-[[3-(hydroxymethyl)azetidin-1-yl]methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methyl]azetidine-3-carboxylic acid
CID 166515335
1-[[5-[2-chloro-3-[2-chloro-3-[5-[(3-ethynyl-3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-3-ethynylazetidin-3-ol
CID 139429506
N-[[(3S)-1-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]pyrrolidin-3-yl]methyl]acetamide
CID 170234703
[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methanamine;oxane
CID 177215260
1-[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]-N-methylmethanamine
CID 170227009
[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate
CID 167374330
6-[[5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(2-prop-1-en-2-yl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]pyrazin-2-yl]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]-2-prop-1-en-2-yl-2,6-diazaspiro[3.3]heptane
CID 170227895

Frequently Asked Questions

What is the IUPAC name of [1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol?
The IUPAC name of [1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol (CID 166516806) is [1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol.
What is the SMILES notation for [1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol?
The canonical SMILES for [1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol is COc1nc(-c2cccc(Br)c2Cl)cnc1CN1CC(CO)C1.
What is the InChIKey of [1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol?
The InChIKey is QIAPXYHDENVEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClN3O2/c1-23-16-14(8-21-6-10(7-21)9-22)19-5-13(20-16)11-3-2-4-12(17)15(11)18/h2-5,10,22H,6-9H2,1H3.
What are the key properties of [1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol?
[1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol has a molecular weight of 398.69 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-(3-bromo-2-chlorophenyl)-3-methoxypyrazin-2-yl]methyl]azetidin-3-yl]methanol is sourced from PubChem (CID 166516806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).