(4S)-2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C21H15Cl2N3O3 — CID 2027505

IUPAC(4S)-2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1Cc1ccco1)[C@@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C21H15Cl2N3O3/c1-11-7-17-19(21(27)26(11)10-13-3-2-6-28-13)18(15(9-24)20(25)29-17)14-5-4-12(22)8-16(14)23/h2-8,18H,10,25H2,1H3/t18-/m0/s1
InChIKeyWJQHZCALEFOHGV-SFHVURJKSA-N
MW428.28 g/mol
LogP4.32
Rot. Bonds3

About (4S)-2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

(4S)-2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 2027505) has the molecular formula C21H15Cl2N3O3 and a molecular weight of 428.28 g/mol. Its IUPAC name is (4S)-2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID2027505
Molecular FormulaC21H15Cl2N3O3
Molecular Weight428.28 g/mol
Exact Mass427.05
IUPAC Name(4S)-2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1Cc1ccco1)[C@@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2
InChIInChI=1S/C21H15Cl2N3O3/c1-11-7-17-19(21(27)26(11)10-13-3-2-6-28-13)18(15(9-24)20(25)29-17)14-5-4-12(22)8-16(14)23/h2-8,18H,10,25H2,1H3/t18-/m0/s1
InChIKeyWJQHZCALEFOHGV-SFHVURJKSA-N
XLogP4.32
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(3-chlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3889172
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-(2-chlorophenyl)-7-methyl-6-[(4-methylphenyl)methyl]-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4890496
2-amino-4-(2-chlorophenyl)-6-[2-(dimethylamino)ethyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4671188
(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-6-[(2,4-dichlorophenyl)methyl]-4-(4-methoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4886345
(4R)-2-amino-4-(furan-2-yl)-7-methyl-5-oxo-6-(thiophen-2-ylmethyl)-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 1395426
2-amino-4-(2,4-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 608896
(4S)-2-amino-4-(4-chlorophenyl)-6-[(2-methoxyphenyl)methyl]-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2031952
(4S)-2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(2,6-dichlorophenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 41079668
2-amino-6-(1,3-benzodioxol-5-ylmethyl)-4-(furan-2-yl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3718869
(4R)-2-amino-4-(3-fluorophenyl)-7-methyl-6-[(4-methylphenyl)methyl]-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 2028999

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 2027505) is (4S)-2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is Cc1cc2c(c(=O)n1Cc1ccco1)[C@@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is WJQHZCALEFOHGV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H15Cl2N3O3/c1-11-7-17-19(21(27)26(11)10-13-3-2-6-28-13)18(15(9-24)20(25)29-17)14-5-4-12(22)8-16(14)23/h2-8,18H,10,25H2,1H3/t18-/m0/s1.
What are the key properties of (4S)-2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
(4S)-2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 428.28 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(2,4-dichlorophenyl)-6-(furan-2-ylmethyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 2027505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).