tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;2-methylpyrazine

C27H29ClN8O4 — CID 157086936

IUPACtert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;2-methylpyrazine
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cnccn4)ncc(Cl)c23)CC1.Cc1cnccn1
InChIInChI=1S/C22H23ClN6O4.C5H6N2/c1-22(2,3)33-21(32)29-8-6-28(7-9-29)20(31)19(30)13-10-26-18-16(13)14(23)11-27-17(18)15-12-24-4-5-25-15;1-5-4-6-2-3-7-5/h4-5,10-12,26H,6-9H2,1-3H3;2-4H,1H3
InChIKeyAEESZOWIAVXWSE-UHFFFAOYSA-N
MW565.03 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;2-methylpyrazine

tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;2-methylpyrazine (PubChem CID 157086936) has the molecular formula C27H29ClN8O4 and a molecular weight of 565.03 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;2-methylpyrazine.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;2-methylpyrazine
PubChem CID157086936
Molecular FormulaC27H29ClN8O4
Molecular Weight565.03 g/mol
Exact Mass564.20
IUPAC Nametert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;2-methylpyrazine
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cnccn4)ncc(Cl)c23)CC1.Cc1cnccn1
InChIInChI=1S/C22H23ClN6O4.C5H6N2/c1-22(2,3)33-21(32)29-8-6-28(7-9-29)20(31)19(30)13-10-26-18-16(13)14(23)11-27-17(18)15-12-24-4-5-25-15;1-5-4-6-2-3-7-5/h4-5,10-12,26H,6-9H2,1-3H3;2-4H,1H3
InChIKeyAEESZOWIAVXWSE-UHFFFAOYSA-N
XLogP3.72
TPSA147.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.03
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;2-methylpyrazine with MolForge

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280199
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280236
1-(4-benzoylpiperazin-1-yl)-2-[7-(2-pyridyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280253
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5495829
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280252
(4-benzoyl-piperazin-1-yl)-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-ethane-1,2-dione
CID 59693829
1-[(3R)-4-benzoyl-3-methyl-piperazin-1-yl]-2-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 59694032
3-[2-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-oxo-acetyl]-N-methyl-1H-pyrrolo[3,2-b]pyridine-7-carboxamide
CID 59918907
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(1H-indol-3-yl)ethane-1,2-dione
CID 7087089
1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 71517367
2-[3-(3-Chloro-4-pyridinyl)-2-methylquinoxalin-5-yl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
CID 89784059
2-(5-chloro-2-pyridinyl)-N-[5-(1-propan-2-ylpyrrolo[3,2-c]pyridine-3-carbonyl)-3-pyridinyl]acetamide
CID 121231191

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;2-methylpyrazine?
The IUPAC name of tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;2-methylpyrazine (CID 157086936) is tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;2-methylpyrazine.
What is the SMILES notation for tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;2-methylpyrazine?
The canonical SMILES for tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;2-methylpyrazine is CC(C)(C)OC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-c4cnccn4)ncc(Cl)c23)CC1.Cc1cnccn1.
What is the InChIKey of tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;2-methylpyrazine?
The InChIKey is AEESZOWIAVXWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN6O4.C5H6N2/c1-22(2,3)33-21(32)29-8-6-28(7-9-29)20(31)19(30)13-10-26-18-16(13)14(23)11-27-17(18)15-12-24-4-5-25-15;1-5-4-6-2-3-7-5/h4-5,10-12,26H,6-9H2,1-3H3;2-4H,1H3.
What are the key properties of tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;2-methylpyrazine?
tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;2-methylpyrazine has a molecular weight of 565.03 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-chloro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetyl]piperazine-1-carboxylate;2-methylpyrazine is sourced from PubChem (CID 157086936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).