2-amino-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-ethyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C24H21Br2N3O — CID 5119598

IUPAC2-amino-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-ethyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCCN1CC(=Cc2cccc(Br)c2)C2=C(C1)C(c1cccc(Br)c1)C(C#N)=C(N)O2
InChIInChI=1S/C24H21Br2N3O/c1-2-29-13-17(9-15-5-3-7-18(25)10-15)23-21(14-29)22(20(12-27)24(28)30-23)16-6-4-8-19(26)11-16/h3-11,22H,2,13-14,28H2,1H3
InChIKeyZJUHEAFJLPXURH-UHFFFAOYSA-N
MW527.26 g/mol
LogP5.69
Rot. Bonds3

About 2-amino-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-ethyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-ethyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 5119598) has the molecular formula C24H21Br2N3O and a molecular weight of 527.26 g/mol. Its IUPAC name is 2-amino-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-ethyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-ethyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID5119598
Molecular FormulaC24H21Br2N3O
Molecular Weight527.26 g/mol
Exact Mass525.01
IUPAC Name2-amino-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-ethyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCCN1CC(=Cc2cccc(Br)c2)C2=C(C1)C(c1cccc(Br)c1)C(C#N)=C(N)O2
InChIInChI=1S/C24H21Br2N3O/c1-2-29-13-17(9-15-5-3-7-18(25)10-15)23-21(14-29)22(20(12-27)24(28)30-23)16-6-4-8-19(26)11-16/h3-11,22H,2,13-14,28H2,1H3
InChIKeyZJUHEAFJLPXURH-UHFFFAOYSA-N
XLogP5.69
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.26
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_A(13)', 'substructure': 'N/A'}

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Related Compounds

(8E)-2-amino-6-ethyl-4-(3-methylphenyl)-8-[(3-methylphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 6300018
(8E)-2-amino-6-ethyl-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 6274821
(8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-6-methyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5285863
(8Z)-2-amino-6-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 56960506
2-amino-6-benzyl-4-(4-ethoxyphenyl)-8-[(4-ethoxyphenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3816164
(8Z)-2-amino-4-(4-fluorophenyl)-6-[(4-fluorophenyl)methyl]-8-[(4-fluorophenyl)methylidene]-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 56960367
(8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 6526092
(4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1215598
(4S,8Z)-2-amino-4-(3-methoxyphenyl)-8-[(3-methoxyphenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1035655
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
(4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
CID 693825
ethyl 6-amino-4-(3-bromophenyl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 3811479

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-ethyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-ethyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 5119598) is 2-amino-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-ethyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-ethyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-ethyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile is CCN1CC(=Cc2cccc(Br)c2)C2=C(C1)C(c1cccc(Br)c1)C(C#N)=C(N)O2.
What is the InChIKey of 2-amino-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-ethyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is ZJUHEAFJLPXURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Br2N3O/c1-2-29-13-17(9-15-5-3-7-18(25)10-15)23-21(14-29)22(20(12-27)24(28)30-23)16-6-4-8-19(26)11-16/h3-11,22H,2,13-14,28H2,1H3.
What are the key properties of 2-amino-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-ethyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-ethyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 527.26 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-6-ethyl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 5119598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).