2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

C21H17BrN4O2 — CID 135856348

IUPAC2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCCOc1cc(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)cc(Br)c1O
InChIInChI=1S/C21H17BrN4O2/c1-4-28-17-7-12(6-16(22)20(17)27)5-13-10(2)14(8-23)19-18(13)11(3)15(9-24)21(25)26-19/h5-7,27H,4H2,1-3H3,(H2,25,26)
InChIKeyHHFJKFHRYRLALI-UHFFFAOYSA-N
MW437.30 g/mol
LogP4.56
Rot. Bonds3

About 2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile

2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (PubChem CID 135856348) has the molecular formula C21H17BrN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is 2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.

Molecular Properties

Compound Name2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
PubChem CID135856348
Molecular FormulaC21H17BrN4O2
Molecular Weight437.30 g/mol
Exact Mass436.05
IUPAC Name2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
SMILESCCOc1cc(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)cc(Br)c1O
InChIInChI=1S/C21H17BrN4O2/c1-4-28-17-7-12(6-16(22)20(17)27)5-13-10(2)14(8-23)19-18(13)11(3)15(9-24)21(25)26-19/h5-7,27H,4H2,1-3H3,(H2,25,26)
InChIKeyHHFJKFHRYRLALI-UHFFFAOYSA-N
XLogP4.56
TPSA115.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.30
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_B(7)', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 135822989
2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]acetic acid
CID 990150
(5Z)-2-amino-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 135501351
2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-5-bromo-2-ethoxyphenoxy]acetic acid
CID 171989409
methyl 2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 1082925
methyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 3153444
2-amino-5-[(5-chloro-2-ethoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 3899909
(5Z)-2-amino-5-[(6-ethoxy-1,3-benzodioxol-5-yl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 990162
ethyl 2-[4-[(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-methoxyphenoxy]acetate
CID 3747173
2-amino-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 4219316
2-amino-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile
CID 3156677
2-[4-[(Z)-(2-amino-3,7-dicyano-4,6-dimethylcyclopenta[b]pyridin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 124581288

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The IUPAC name of 2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile (CID 135856348) is 2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile.
What is the SMILES notation for 2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The canonical SMILES for 2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is CCOc1cc(C=C2C(C)=C(C#N)c3nc(N)c(C#N)c(C)c32)cc(Br)c1O.
What is the InChIKey of 2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
The InChIKey is HHFJKFHRYRLALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2/c1-4-28-17-7-12(6-16(22)20(17)27)5-13-10(2)14(8-23)19-18(13)11(3)15(9-24)21(25)26-19/h5-7,27H,4H2,1-3H3,(H2,25,26).
What are the key properties of 2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile?
2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile has a molecular weight of 437.30 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4,6-dimethylcyclopenta[b]pyridine-3,7-dicarbonitrile is sourced from PubChem (CID 135856348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).