(4S)-2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

C19H19BrN4O2 — CID 28612124

IUPAC(4S)-2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1C)[C@@H](c1ccc(N(C)C)c(Br)c1)C(C#N)=C(N)O2
InChIInChI=1S/C19H19BrN4O2/c1-10-7-15-17(19(25)24(10)4)16(12(9-21)18(22)26-15)11-5-6-14(23(2)3)13(20)8-11/h5-8,16H,22H2,1-4H3/t16-/m0/s1
InChIKeySCHOXEZXGBRIQJ-INIZCTEOSA-N
MW415.29 g/mol
LogP2.74
Rot. Bonds2

About (4S)-2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile

(4S)-2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 28612124) has the molecular formula C19H19BrN4O2 and a molecular weight of 415.29 g/mol. Its IUPAC name is (4S)-2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
PubChem CID28612124
Molecular FormulaC19H19BrN4O2
Molecular Weight415.29 g/mol
Exact Mass414.07
IUPAC Name(4S)-2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile
SMILESCc1cc2c(c(=O)n1C)[C@@H](c1ccc(N(C)C)c(Br)c1)C(C#N)=C(N)O2
InChIInChI=1S/C19H19BrN4O2/c1-10-7-15-17(19(25)24(10)4)16(12(9-21)18(22)26-15)11-5-6-14(23(2)3)13(20)8-11/h5-8,16H,22H2,1-4H3/t16-/m0/s1
InChIKeySCHOXEZXGBRIQJ-INIZCTEOSA-N
XLogP2.74
TPSA84.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-4-(3-bromophenyl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 20421684
2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 23655081
2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 24853533
2-amino-4-(3,5-dibromophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 24853669
2-amino-4-(3-bromophenyl)-6,7-dimethyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 4888816
2-amino-4-(3-bromophenyl)-5-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-6-methyl-4H-pyran-3-carbonitrile
CID 2838768
(4S)-2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 28611352
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-6-methyl-5-oxo-4H-pyrano[3,2-c]quinoline-3-carbonitrile
CID 28611355
(4R)-2-amino-4-(3-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
CID 42564354
(4S)-2-amino-4-(3-bromophenyl)-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-4H-pyran-3-carbonitrile
CID 42564355
2-amino-4-(3-bromophenyl)-6-[2-(dimethylamino)ethyl]-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 3765358
4-[3-Bromo-4-(dimethylamino)phenyl]-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile
CID 90899661

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile (CID 28612124) is (4S)-2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is Cc1cc2c(c(=O)n1C)[C@@H](c1ccc(N(C)C)c(Br)c1)C(C#N)=C(N)O2.
What is the InChIKey of (4S)-2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
The InChIKey is SCHOXEZXGBRIQJ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19BrN4O2/c1-10-7-15-17(19(25)24(10)4)16(12(9-21)18(22)26-15)11-5-6-14(23(2)3)13(20)8-11/h5-8,16H,22H2,1-4H3/t16-/m0/s1.
What are the key properties of (4S)-2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile?
(4S)-2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 415.29 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-[3-bromo-4-(dimethylamino)phenyl]-6,7-dimethyl-5-oxo-4H-pyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 28612124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).