N-[6-chloro-4-(5-methylpyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-N-methylacetamide;7-(2,6-dichloro-4-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;ethane

C31H34Cl3N9O — CID 158009607

IUPACN-[6-chloro-4-(5-methylpyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-N-methylacetamide;7-(2,6-dichloro-4-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;ethane
SMILESCC.CC.CC(=O)N(C)c1cc(-c2cn(C)c3nccnc23)cc(Cl)n1.Cn1cc(-c2cc(Cl)nc(Cl)c2)c2nccnc21
InChIInChI=1S/C15H14ClN5O.C12H8Cl2N4.2C2H6/c1-9(22)21(3)13-7-10(6-12(16)19-13)11-8-20(2)15-14(11)17-4-5-18-15;1-18-6-8(11-12(18)16-3-2-15-11)7-4-9(13)17-10(14)5-7;2*1-2/h4-8H,1-3H3;2-6H,1H3;2*1-2H3
InChIKeyFESKEQTXAFMXPL-UHFFFAOYSA-N
MW655.03 g/mol
LogP8.06
Rot. Bonds3

About N-[6-chloro-4-(5-methylpyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-N-methylacetamide;7-(2,6-dichloro-4-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;ethane

N-[6-chloro-4-(5-methylpyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-N-methylacetamide;7-(2,6-dichloro-4-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;ethane (PubChem CID 158009607) has the molecular formula C31H34Cl3N9O and a molecular weight of 655.03 g/mol. Its IUPAC name is N-[6-chloro-4-(5-methylpyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-N-methylacetamide;7-(2,6-dichloro-4-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;ethane.

Molecular Properties

Compound NameN-[6-chloro-4-(5-methylpyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-N-methylacetamide;7-(2,6-dichloro-4-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;ethane
PubChem CID158009607
Molecular FormulaC31H34Cl3N9O
Molecular Weight655.03 g/mol
Exact Mass653.20
IUPAC NameN-[6-chloro-4-(5-methylpyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-N-methylacetamide;7-(2,6-dichloro-4-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;ethane
SMILESCC.CC.CC(=O)N(C)c1cc(-c2cn(C)c3nccnc23)cc(Cl)n1.Cn1cc(-c2cc(Cl)nc(Cl)c2)c2nccnc21
InChIInChI=1S/C15H14ClN5O.C12H8Cl2N4.2C2H6/c1-9(22)21(3)13-7-10(6-12(16)19-13)11-8-20(2)15-14(11)17-4-5-18-15;1-18-6-8(11-12(18)16-3-2-15-11)7-4-9(13)17-10(14)5-7;2*1-2/h4-8H,1-3H3;2-6H,1H3;2*1-2H3
InChIKeyFESKEQTXAFMXPL-UHFFFAOYSA-N
XLogP8.06
TPSA107.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.03
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-Chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 88544945
1-[4-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]pentan-1-one
CID 135156282
1-[4-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 135156335
8-(2-Chlorophenyl)-9-(4-chlorophenyl)-6-[4-(1-pyridin-4-ylethyl)piperazin-1-yl]purine
CID 145987281
1-[(1R,5S)-6-(2-methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)-3-azabicyclo[3.1.0]hexan-3-yl]ethanone
CID 146316177
1-[4-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 145985098
1-[4-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperazin-1-yl]-2-cyclopentylethanone
CID 145985979
1-[7-[2-(Dimethylamino)pyrimidin-5-yl]-5-pyrimidin-2-ylimidazo[1,2-a]pyridin-2-yl]-3-ethylurea
CID 11384130
2-(4-chlorophenyl)-N-(3-pyridinyl)-3H-imidazo[4,5-b]pyridine-3-acetamide
CID 14390216
2-(4-Chlorophenyl)-N,N-dipropyl-3H-imidazo[4,5-b]pyridine-3-acetamide
CID 14390227
2-(4-Chlorophenyl)-N-(2-pyridinyl)-3H-imidazo[4,5-b]pyridine-3-acetamide
CID 14390286
2-(4-Chlorophenyl)-N,N-dibutyl-3H-imidazo[4,5-b]pyridine-3-acetamide
CID 14390306

Frequently Asked Questions

What is the IUPAC name of N-[6-chloro-4-(5-methylpyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-N-methylacetamide;7-(2,6-dichloro-4-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;ethane?
The IUPAC name of N-[6-chloro-4-(5-methylpyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-N-methylacetamide;7-(2,6-dichloro-4-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;ethane (CID 158009607) is N-[6-chloro-4-(5-methylpyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-N-methylacetamide;7-(2,6-dichloro-4-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;ethane.
What is the SMILES notation for N-[6-chloro-4-(5-methylpyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-N-methylacetamide;7-(2,6-dichloro-4-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;ethane?
The canonical SMILES for N-[6-chloro-4-(5-methylpyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-N-methylacetamide;7-(2,6-dichloro-4-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;ethane is CC.CC.CC(=O)N(C)c1cc(-c2cn(C)c3nccnc23)cc(Cl)n1.Cn1cc(-c2cc(Cl)nc(Cl)c2)c2nccnc21.
What is the InChIKey of N-[6-chloro-4-(5-methylpyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-N-methylacetamide;7-(2,6-dichloro-4-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;ethane?
The InChIKey is FESKEQTXAFMXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O.C12H8Cl2N4.2C2H6/c1-9(22)21(3)13-7-10(6-12(16)19-13)11-8-20(2)15-14(11)17-4-5-18-15;1-18-6-8(11-12(18)16-3-2-15-11)7-4-9(13)17-10(14)5-7;2*1-2/h4-8H,1-3H3;2-6H,1H3;2*1-2H3.
What are the key properties of N-[6-chloro-4-(5-methylpyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-N-methylacetamide;7-(2,6-dichloro-4-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;ethane?
N-[6-chloro-4-(5-methylpyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-N-methylacetamide;7-(2,6-dichloro-4-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;ethane has a molecular weight of 655.03 g/mol, XLogP of 8.06, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-chloro-4-(5-methylpyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-N-methylacetamide;7-(2,6-dichloro-4-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;ethane is sourced from PubChem (CID 158009607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).