[3-(5-bromoimidazo[4,5-b]pyridin-3-yl)phenyl]-(4-methylpiperazin-1-yl)methanone

C18H18BrN5O — CID 89494171

IUPAC[3-(5-bromoimidazo[4,5-b]pyridin-3-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(-n3cnc4ccc(Br)nc43)c2)CC1
InChIInChI=1S/C18H18BrN5O/c1-22-7-9-23(10-8-22)18(25)13-3-2-4-14(11-13)24-12-20-15-5-6-16(19)21-17(15)24/h2-6,11-12H,7-10H2,1H3
InChIKeyXQFXKQDDUFVZIU-UHFFFAOYSA-N
MW400.28 g/mol
LogP2.57
Rot. Bonds2

About [3-(5-bromoimidazo[4,5-b]pyridin-3-yl)phenyl]-(4-methylpiperazin-1-yl)methanone

[3-(5-bromoimidazo[4,5-b]pyridin-3-yl)phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 89494171) has the molecular formula C18H18BrN5O and a molecular weight of 400.28 g/mol. Its IUPAC name is [3-(5-bromoimidazo[4,5-b]pyridin-3-yl)phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(5-bromoimidazo[4,5-b]pyridin-3-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID89494171
Molecular FormulaC18H18BrN5O
Molecular Weight400.28 g/mol
Exact Mass399.07
IUPAC Name[3-(5-bromoimidazo[4,5-b]pyridin-3-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2cccc(-n3cnc4ccc(Br)nc43)c2)CC1
InChIInChI=1S/C18H18BrN5O/c1-22-7-9-23(10-8-22)18(25)13-3-2-4-14(11-13)24-12-20-15-5-6-16(19)21-17(15)24/h2-6,11-12H,7-10H2,1H3
InChIKeyXQFXKQDDUFVZIU-UHFFFAOYSA-N
XLogP2.57
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[3-[3-(4-methylpiperazine-1-carbonyl)phenyl]imidazo[4,5-b]pyridin-5-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 71550649
(3-imidazo[4,5-b]pyridin-3-ylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 46277244
[3-[3,5-bis[3-(4-methylpiperazine-1-carbonyl)phenyl]pyrazol-1-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 174683882
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(3-imidazo[4,5-b]pyridin-3-ylphenyl)methanone
CID 46277257
1-[3-[2-methyl-6-(4-methylpiperazin-1-yl)purin-9-yl]phenyl]ethanone
CID 102422733
CID 174584749
CID 174584749
3H-benzimidazol-5-yl-(4-methylpiperazin-1-yl)methanone
CID 18847527
(4-methylpiperazin-1-yl)-(1-methyl-2-propan-2-ylbenzimidazol-5-yl)methanone
CID 110765962
(4-methylpiperazin-1-yl)-[3-(1,3-thiazol-2-yl)phenyl]methanone
CID 110372090
[1-(3-chlorophenyl)benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
CID 156810853
(3-aminophenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 19842351
(4-methyl-1,4-diazepan-1-yl)-[3-(5-methyltetrazol-1-yl)phenyl]methanone
CID 71709137

Frequently Asked Questions

What is the IUPAC name of [3-(5-bromoimidazo[4,5-b]pyridin-3-yl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [3-(5-bromoimidazo[4,5-b]pyridin-3-yl)phenyl]-(4-methylpiperazin-1-yl)methanone (CID 89494171) is [3-(5-bromoimidazo[4,5-b]pyridin-3-yl)phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(5-bromoimidazo[4,5-b]pyridin-3-yl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(5-bromoimidazo[4,5-b]pyridin-3-yl)phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2cccc(-n3cnc4ccc(Br)nc43)c2)CC1.
What is the InChIKey of [3-(5-bromoimidazo[4,5-b]pyridin-3-yl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is XQFXKQDDUFVZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrN5O/c1-22-7-9-23(10-8-22)18(25)13-3-2-4-14(11-13)24-12-20-15-5-6-16(19)21-17(15)24/h2-6,11-12H,7-10H2,1H3.
What are the key properties of [3-(5-bromoimidazo[4,5-b]pyridin-3-yl)phenyl]-(4-methylpiperazin-1-yl)methanone?
[3-(5-bromoimidazo[4,5-b]pyridin-3-yl)phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 400.28 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(5-bromoimidazo[4,5-b]pyridin-3-yl)phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 89494171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).