5-bromo-3-[(6-morpholin-4-yl-3-pyridinyl)iminomethyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one

C17H16BrN5O2 — CID 57126914

IUPAC5-bromo-3-[(6-morpholin-4-yl-3-pyridinyl)iminomethyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
SMILESO=C1Nc2ncc(Br)cc2C1/C=N/c1ccc(N2CCOCC2)nc1
InChIInChI=1S/C17H16BrN5O2/c18-11-7-13-14(17(24)22-16(13)21-8-11)10-19-12-1-2-15(20-9-12)23-3-5-25-6-4-23/h1-2,7-10,14H,3-6H2,(H,21,22,24)/b19-10+
InChIKeyDSULTUDCLXJZLY-VXLYETTFSA-N
MW402.25 g/mol
LogP2.51
Rot. Bonds3

About 5-bromo-3-[(6-morpholin-4-yl-3-pyridinyl)iminomethyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one

5-bromo-3-[(6-morpholin-4-yl-3-pyridinyl)iminomethyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one (PubChem CID 57126914) has the molecular formula C17H16BrN5O2 and a molecular weight of 402.25 g/mol. Its IUPAC name is 5-bromo-3-[(6-morpholin-4-yl-3-pyridinyl)iminomethyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name5-bromo-3-[(6-morpholin-4-yl-3-pyridinyl)iminomethyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
PubChem CID57126914
Molecular FormulaC17H16BrN5O2
Molecular Weight402.25 g/mol
Exact Mass401.05
IUPAC Name5-bromo-3-[(6-morpholin-4-yl-3-pyridinyl)iminomethyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one
SMILESO=C1Nc2ncc(Br)cc2C1/C=N/c1ccc(N2CCOCC2)nc1
InChIInChI=1S/C17H16BrN5O2/c18-11-7-13-14(17(24)22-16(13)21-8-11)10-19-12-1-2-15(20-9-12)23-3-5-25-6-4-23/h1-2,7-10,14H,3-6H2,(H,21,22,24)/b19-10+
InChIKeyDSULTUDCLXJZLY-VXLYETTFSA-N
XLogP2.51
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[(4-morpholin-4-ylphenyl)methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one
CID 118721414
5-[(Z)-(5-bromo-2-oxo-1H-pyrrolo[2,3-b]pyridin-3-ylidene)methyl]-2,4-dimethyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-3-carboxamide
CID 122183727
3-(2-morpholin-4-ylethyl)-5-pyridin-3-yl-1H-imidazo[4,5-b]pyrazin-2-one
CID 172434947
1-(2-Methoxyethyl)-3-[1-(3-phenylpropanoyl)piperidin-3-YL]-1H,2H,3H-imidazo[4,5-B]pyridin-2-one
CID 124044065
(7R)-7-(2-bromophenyl)-3-pyridin-3-yl-6,7-dihydro-4H-imidazo[4,5-b]pyridin-5-one
CID 51973854
N-[6-(3-cyclohexyl-2-oxoimidazolidin-1-yl)pyridin-3-yl]-2-pyridin-3-ylacetamide
CID 53187633
(2S)-1-[2-[[4-(2-amino-2-oxoethanimidoyl)-6-(fluoromethyl)-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)pyrrolidine-2-carboxamide
CID 90071576
3-Bromo-2-(2,6-difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118347864
4-[2-amino-2-(3-bromo-4-fluorophenyl)iminoacetyl]-N-(6-morpholin-4-yl-3-pyridinyl)piperidine-1-carboxamide
CID 126593208
2-[3-Amino-6-(4-fluorophenyl)-2-pyridinyl]-1-(6-morpholin-4-yl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone
CID 158485955
US10617676, Example 445
CID 134493818
N-(5-bromo-2-morpholin-4-yl-3-pyridinyl)pyridine-2-carboxamide
CID 164677876

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(6-morpholin-4-yl-3-pyridinyl)iminomethyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of 5-bromo-3-[(6-morpholin-4-yl-3-pyridinyl)iminomethyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one (CID 57126914) is 5-bromo-3-[(6-morpholin-4-yl-3-pyridinyl)iminomethyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 5-bromo-3-[(6-morpholin-4-yl-3-pyridinyl)iminomethyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for 5-bromo-3-[(6-morpholin-4-yl-3-pyridinyl)iminomethyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one is O=C1Nc2ncc(Br)cc2C1/C=N/c1ccc(N2CCOCC2)nc1.
What is the InChIKey of 5-bromo-3-[(6-morpholin-4-yl-3-pyridinyl)iminomethyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
The InChIKey is DSULTUDCLXJZLY-VXLYETTFSA-N. The full InChI is InChI=1S/C17H16BrN5O2/c18-11-7-13-14(17(24)22-16(13)21-8-11)10-19-12-1-2-15(20-9-12)23-3-5-25-6-4-23/h1-2,7-10,14H,3-6H2,(H,21,22,24)/b19-10+.
What are the key properties of 5-bromo-3-[(6-morpholin-4-yl-3-pyridinyl)iminomethyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one?
5-bromo-3-[(6-morpholin-4-yl-3-pyridinyl)iminomethyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one has a molecular weight of 402.25 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(6-morpholin-4-yl-3-pyridinyl)iminomethyl]-1,3-dihydropyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 57126914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).