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

C25H22FN3O4 — CID 4859949

IUPAC2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(Cn2c(C)cc3c(c2=O)C(c2cccc(F)c2)C(C#N)=C(N)O3)cc1OC
InChIInChI=1S/C25H22FN3O4/c1-14-9-21-23(22(18(12-27)24(28)33-21)16-5-4-6-17(26)11-16)25(30)29(14)13-15-7-8-19(31-2)20(10-15)32-3/h4-11,22H,13,28H2,1-3H3
InChIKeyNPNMUMKIGWXFEF-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.58
Rot. Bonds5

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

2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 4859949) has the molecular formula C25H22FN3O4 and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID4859949
Molecular FormulaC25H22FN3O4
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCOc1ccc(Cn2c(C)cc3c(c2=O)C(c2cccc(F)c2)C(C#N)=C(N)O3)cc1OC
InChIInChI=1S/C25H22FN3O4/c1-14-9-21-23(22(18(12-27)24(28)33-21)16-5-4-6-17(26)11-16)25(30)29(14)13-15-7-8-19(31-2)20(10-15)32-3/h4-11,22H,13,28H2,1-3H3
InChIKeyNPNMUMKIGWXFEF-UHFFFAOYSA-N
XLogP3.58
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(4R)-2-amino-4-(3-fluorophenyl)-7-methyl-6-[(4-methylphenyl)methyl]-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2028999
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-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4549460
2-amino-6-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-4-(3-nitrophenyl)-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 5175737
2-amino-4-(4-fluorophenyl)-6-[(2-methoxyphenyl)methyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4889697
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-6-ethyl-4-(3-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4893538
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
(4R)-2-amino-6-benzyl-4-(5-bromo-2-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 41242881
(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-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4896461
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 4859949) is 2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is COc1ccc(Cn2c(C)cc3c(c2=O)C(c2cccc(F)c2)C(C#N)=C(N)O3)cc1OC.
What is the InChIKey of 2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is NPNMUMKIGWXFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4/c1-14-9-21-23(22(18(12-27)24(28)33-21)16-5-4-6-17(26)11-16)25(30)29(14)13-15-7-8-19(31-2)20(10-15)32-3/h4-11,22H,13,28H2,1-3H3.
What are the key properties of 2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 447.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3,4-dimethoxyphenyl)methyl]-4-(3-fluorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 4859949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).