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

C23H19BrN4O3 — CID 4637665

IUPAC2-amino-4-(3-bromo-4-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)cc1Br
InChIInChI=1S/C23H19BrN4O3/c1-13-9-19-21(23(29)28(13)12-15-5-3-4-8-27-15)20(16(11-25)22(26)31-19)14-6-7-18(30-2)17(24)10-14/h3-10,20H,12,26H2,1-2H3
InChIKeyJAOSRMCAMARAPK-UHFFFAOYSA-N
MW479.33 g/mol
LogP3.59
Rot. Bonds4

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

2-amino-4-(3-bromo-4-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 4637665) has the molecular formula C23H19BrN4O3 and a molecular weight of 479.33 g/mol. Its IUPAC name is 2-amino-4-(3-bromo-4-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromo-4-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID4637665
Molecular FormulaC23H19BrN4O3
Molecular Weight479.33 g/mol
Exact Mass478.06
IUPAC Name2-amino-4-(3-bromo-4-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)cc1Br
InChIInChI=1S/C23H19BrN4O3/c1-13-9-19-21(23(29)28(13)12-15-5-3-4-8-27-15)20(16(11-25)22(26)31-19)14-6-7-18(30-2)17(24)10-14/h3-10,20H,12,26H2,1-2H3
InChIKeyJAOSRMCAMARAPK-UHFFFAOYSA-N
XLogP3.59
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3838729
2-amino-4-(3-bromo-4-methoxyphenyl)-6-(2-methoxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4891815
(4R)-2-amino-4-(2,3-dichlorophenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 41080049
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-dimethoxyphenyl)-7-methyl-5-oxo-6-(pyridin-1-ium-3-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4751466
(4S)-2-amino-4-(4-chlorophenyl)-6-[(2-methoxyphenyl)methyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2031952
2-amino-4-(4-fluorophenyl)-6-[(2-methoxyphenyl)methyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4889697
(4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 41242881
2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4859949
2-amino-4-(4-ethoxy-3-methoxyphenyl)-6-(2-hydroxyethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 16803411
(4R)-2-amino-7-methyl-5-oxo-6-(pyridin-3-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 1386642

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromo-4-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 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) is 2-amino-4-(3-bromo-4-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromo-4-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromo-4-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)cc1Br.
What is the InChIKey of 2-amino-4-(3-bromo-4-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is JAOSRMCAMARAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrN4O3/c1-13-9-19-21(23(29)28(13)12-15-5-3-4-8-27-15)20(16(11-25)22(26)31-19)14-6-7-18(30-2)17(24)10-14/h3-10,20H,12,26H2,1-2H3.
What are the key properties of 2-amino-4-(3-bromo-4-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-4-(3-bromo-4-methoxyphenyl)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 479.33 g/mol, XLogP of 3.59, 4 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)-7-methyl-5-oxo-6-(pyridin-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 4637665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).