2-(2-chloro-6-methyl-4-pyridinyl)-8-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazine-7-carbaldehyde;ethane;N-[(3-methylphenyl)methylsulfanyl]methanamine

C31H32ClN5O2S — CID 154657123

IUPAC2-(2-chloro-6-methyl-4-pyridinyl)-8-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazine-7-carbaldehyde;ethane;N-[(3-methylphenyl)methylsulfanyl]methanamine
SMILESCC.CNSCc1cccc(C)c1.Cc1cc(-c2nc3c(=O)c(C=O)c[nH]c3nc2-c2ccccc2)cc(Cl)n1
InChIInChI=1S/C20H13ClN4O2.C9H13NS.C2H6/c1-11-7-13(8-15(21)23-11)17-16(12-5-3-2-4-6-12)25-20-18(24-17)19(27)14(10-26)9-22-20;1-8-4-3-5-9(6-8)7-11-10-2;1-2/h2-10H,1H3,(H,22,25,27);3-6,10H,7H2,1-2H3;1-2H3
InChIKeyBAOGXONMTVZFCB-UHFFFAOYSA-N
MW574.15 g/mol
LogP7.21
Rot. Bonds6

About 2-(2-chloro-6-methyl-4-pyridinyl)-8-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazine-7-carbaldehyde;ethane;N-[(3-methylphenyl)methylsulfanyl]methanamine

2-(2-chloro-6-methyl-4-pyridinyl)-8-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazine-7-carbaldehyde;ethane;N-[(3-methylphenyl)methylsulfanyl]methanamine (PubChem CID 154657123) has the molecular formula C31H32ClN5O2S and a molecular weight of 574.15 g/mol. Its IUPAC name is 2-(2-chloro-6-methyl-4-pyridinyl)-8-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazine-7-carbaldehyde;ethane;N-[(3-methylphenyl)methylsulfanyl]methanamine.

Molecular Properties

Compound Name2-(2-chloro-6-methyl-4-pyridinyl)-8-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazine-7-carbaldehyde;ethane;N-[(3-methylphenyl)methylsulfanyl]methanamine
PubChem CID154657123
Molecular FormulaC31H32ClN5O2S
Molecular Weight574.15 g/mol
Exact Mass573.20
IUPAC Name2-(2-chloro-6-methyl-4-pyridinyl)-8-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazine-7-carbaldehyde;ethane;N-[(3-methylphenyl)methylsulfanyl]methanamine
SMILESCC.CNSCc1cccc(C)c1.Cc1cc(-c2nc3c(=O)c(C=O)c[nH]c3nc2-c2ccccc2)cc(Cl)n1
InChIInChI=1S/C20H13ClN4O2.C9H13NS.C2H6/c1-11-7-13(8-15(21)23-11)17-16(12-5-3-2-4-6-12)25-20-18(24-17)19(27)14(10-26)9-22-20;1-8-4-3-5-9(6-8)7-11-10-2;1-2/h2-10H,1H3,(H,22,25,27);3-6,10H,7H2,1-2H3;1-2H3
InChIKeyBAOGXONMTVZFCB-UHFFFAOYSA-N
XLogP7.21
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.15
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(2-chloro-6-methyl-4-pyridinyl)-8-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazine-7-carbaldehyde;ethane;N-[(3-methylphenyl)methylsulfanyl]methanamine with MolForge

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Related Compounds

2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-7-prop-2-ynyl-5H-pyrido[2,3-b]pyrazin-8-one
CID 154657380
7-(benzenesulfinylmethyl)-2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one
CID 155006971
N-[[2-(2-chloro-6-methyl-4-pyridinyl)-8-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazin-7-yl]methyl]-6-methylpyridine-3-sulfonamide
CID 155007014
6-(2-chloro-6-methyl-4-pyridinyl)-3-fluoro-7-phenyl-1H-1,8-naphthyridin-4-one
CID 137438945
2-(2-chloro-6-methyl-4-pyridinyl)-3-phenyl-6-pyridin-3-yl-5H-pyrido[2,3-b]pyrazin-8-one
CID 154657574
6-(2-chloro-6-methyl-4-pyridinyl)-5-(cyclopropylamino)-7-phenyl-1H-1,8-naphthyridin-4-one
CID 137438369
2-(3-chlorophenyl)-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one
CID 154657088
6-(2-chloro-6-methyl-4-pyridinyl)-2-(phenoxymethyl)-7-phenyl-1H-1,8-naphthyridin-4-one
CID 137438387
2-(8-chloroquinolin-6-yl)-7-ethylsulfinyl-3-phenyl-5H-pyrido[2,3-b]pyrazin-8-one
CID 154656926
8-chloro-2-phenylquinoline-3-carbaldehyde
CID 86701166
N-benzyl-N-methyl-1-phenylmethanamine;2-(3-methylphenyl)benzaldehyde
CID 142814461
2-(3-chlorophenyl)-4-methyl-6-[(3-methylphenyl)methylsulfanyl]pyrimidine
CID 95922304

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methyl-4-pyridinyl)-8-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazine-7-carbaldehyde;ethane;N-[(3-methylphenyl)methylsulfanyl]methanamine?
The IUPAC name of 2-(2-chloro-6-methyl-4-pyridinyl)-8-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazine-7-carbaldehyde;ethane;N-[(3-methylphenyl)methylsulfanyl]methanamine (CID 154657123) is 2-(2-chloro-6-methyl-4-pyridinyl)-8-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazine-7-carbaldehyde;ethane;N-[(3-methylphenyl)methylsulfanyl]methanamine.
What is the SMILES notation for 2-(2-chloro-6-methyl-4-pyridinyl)-8-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazine-7-carbaldehyde;ethane;N-[(3-methylphenyl)methylsulfanyl]methanamine?
The canonical SMILES for 2-(2-chloro-6-methyl-4-pyridinyl)-8-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazine-7-carbaldehyde;ethane;N-[(3-methylphenyl)methylsulfanyl]methanamine is CC.CNSCc1cccc(C)c1.Cc1cc(-c2nc3c(=O)c(C=O)c[nH]c3nc2-c2ccccc2)cc(Cl)n1.
What is the InChIKey of 2-(2-chloro-6-methyl-4-pyridinyl)-8-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazine-7-carbaldehyde;ethane;N-[(3-methylphenyl)methylsulfanyl]methanamine?
The InChIKey is BAOGXONMTVZFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O2.C9H13NS.C2H6/c1-11-7-13(8-15(21)23-11)17-16(12-5-3-2-4-6-12)25-20-18(24-17)19(27)14(10-26)9-22-20;1-8-4-3-5-9(6-8)7-11-10-2;1-2/h2-10H,1H3,(H,22,25,27);3-6,10H,7H2,1-2H3;1-2H3.
What are the key properties of 2-(2-chloro-6-methyl-4-pyridinyl)-8-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazine-7-carbaldehyde;ethane;N-[(3-methylphenyl)methylsulfanyl]methanamine?
2-(2-chloro-6-methyl-4-pyridinyl)-8-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazine-7-carbaldehyde;ethane;N-[(3-methylphenyl)methylsulfanyl]methanamine has a molecular weight of 574.15 g/mol, XLogP of 7.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methyl-4-pyridinyl)-8-oxo-3-phenyl-5H-pyrido[2,3-b]pyrazine-7-carbaldehyde;ethane;N-[(3-methylphenyl)methylsulfanyl]methanamine is sourced from PubChem (CID 154657123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).