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

C21H22BrN3O3 — CID 4889080

IUPAC2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(Br)cc1C1C(C#N)=C(N)Oc2cc(C)n(CC(C)C)c(=O)c21
InChIInChI=1S/C21H22BrN3O3/c1-11(2)10-25-12(3)7-17-19(21(25)26)18(15(9-23)20(24)28-17)14-8-13(22)5-6-16(14)27-4/h5-8,11,18H,10,24H2,1-4H3
InChIKeyHDEOMLHYTQKETO-UHFFFAOYSA-N
MW444.33 g/mol
LogP3.80
Rot. Bonds4

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

2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 4889080) has the molecular formula C21H22BrN3O3 and a molecular weight of 444.33 g/mol. Its IUPAC name is 2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID4889080
Molecular FormulaC21H22BrN3O3
Molecular Weight444.33 g/mol
Exact Mass443.08
IUPAC Name2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(Br)cc1C1C(C#N)=C(N)Oc2cc(C)n(CC(C)C)c(=O)c21
InChIInChI=1S/C21H22BrN3O3/c1-11(2)10-25-12(3)7-17-19(21(25)26)18(15(9-23)20(24)28-17)14-8-13(22)5-6-16(14)27-4/h5-8,11,18H,10,24H2,1-4H3
InChIKeyHDEOMLHYTQKETO-UHFFFAOYSA-N
XLogP3.80
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 41242881
(4S)-2-amino-4-(2,4-dimethoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2026757
2-amino-4-(3-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4885778
2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 2839042
(4R)-2-amino-6-[(2-methoxyphenyl)methyl]-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 6577661
2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4891815
2-amino-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4214665
2-amino-4-(4-bromophenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4895031
2-amino-7-methyl-6-(3-morpholin-4-ylpropyl)-5-oxo-4-(2,3,4-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4860001
(4R)-2-amino-4-(5-bromo-2-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 8613647
2-amino-4-(2,4-dimethoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4890601
2-amino-4-(2,3-dimethoxyphenyl)-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4888646

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 4889080) is 2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COc1ccc(Br)cc1C1C(C#N)=C(N)Oc2cc(C)n(CC(C)C)c(=O)c21.
What is the InChIKey of 2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is HDEOMLHYTQKETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3/c1-11(2)10-25-12(3)7-17-19(21(25)26)18(15(9-23)20(24)28-17)14-8-13(22)5-6-16(14)27-4/h5-8,11,18H,10,24H2,1-4H3.
What are the key properties of 2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 444.33 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-bromo-2-methoxyphenyl)-7-methyl-6-(2-methylpropyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 4889080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).