2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C20H20BrN3O4 — CID 4891815

IUPAC2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOCCn1c(C)cc2c(c1=O)C(c1ccc(OC)c(Br)c1)C(C#N)=C(N)O2
InChIInChI=1S/C20H20BrN3O4/c1-11-8-16-18(20(25)24(11)6-7-26-2)17(13(10-22)19(23)28-16)12-4-5-15(27-3)14(21)9-12/h4-5,8-9,17H,6-7,23H2,1-3H3
InChIKeyNGLUZVOVFXJQBG-UHFFFAOYSA-N
MW446.30 g/mol
LogP2.79
Rot. Bonds5

About 2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 4891815) has the molecular formula C20H20BrN3O4 and a molecular weight of 446.30 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID4891815
Molecular FormulaC20H20BrN3O4
Molecular Weight446.30 g/mol
Exact Mass445.06
IUPAC Name2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOCCn1c(C)cc2c(c1=O)C(c1ccc(OC)c(Br)c1)C(C#N)=C(N)O2
InChIInChI=1S/C20H20BrN3O4/c1-11-8-16-18(20(25)24(11)6-7-26-2)17(13(10-22)19(23)28-16)12-4-5-15(27-3)14(21)9-12/h4-5,8-9,17H,6-7,23H2,1-3H3
InChIKeyNGLUZVOVFXJQBG-UHFFFAOYSA-N
XLogP2.79
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4895031
2-amino-4-(3-bromo-4-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4637665
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-6-(2-morpholin-4-ylethyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661896
2-amino-4-(4-ethoxy-3-methoxyphenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 16803411
2-amino-4-(6-bromo-1,3-benzodioxol-5-yl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4887217
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4549460
2-amino-4-(3,4-dichlorophenyl)-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3758486
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4751466
2-amino-4-(3,4-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3793838
2-amino-4-(4-methoxyphenyl)-7-methyl-5-oxo-6-(2-phenylethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2754014
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 28612066
(4S)-2-amino-4-(4-chlorophenyl)-6-[(2-methoxyphenyl)methyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2031952

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 4891815) is 2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COCCn1c(C)cc2c(c1=O)C(c1ccc(OC)c(Br)c1)C(C#N)=C(N)O2.
What is the InChIKey of 2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is NGLUZVOVFXJQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O4/c1-11-8-16-18(20(25)24(11)6-7-26-2)17(13(10-22)19(23)28-16)12-4-5-15(27-3)14(21)9-12/h4-5,8-9,17H,6-7,23H2,1-3H3.
What are the key properties of 2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 446.30 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 4891815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).