1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;5-methylpyrazin-2-amine

C44H41BrCl2N14O6 — CID 159454679

IUPAC1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;5-methylpyrazin-2-amine
SMILESCC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ncc(Cl)c23)CC1.Cc1cnc(N)cn1.Nc1cnc(-c2ncc(Cl)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1
InChIInChI=1S/C24H20ClN7O3.C15H14BrClN4O3.C5H7N3/c25-16-11-30-20(17-12-28-18(26)13-27-17)21-19(16)15(10-29-21)22(33)24(35)32-8-6-31(7-9-32)23(34)14-4-2-1-3-5-14;1-8(22)20-2-4-21(5-3-20)15(24)13(23)9-6-18-12-11(9)10(17)7-19-14(12)16;1-4-2-8-5(6)3-7-4/h1-5,10-13,29H,6-9H2,(H2,26,28);6-7,18H,2-5H2,1H3;2-3H,1H3,(H2,6,8)
InChIKeyLTUWGQUPHAGWCX-UHFFFAOYSA-N
MW1012.71 g/mol
LogP4.64
Rot. Bonds6

About 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;5-methylpyrazin-2-amine

1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;5-methylpyrazin-2-amine (PubChem CID 159454679) has the molecular formula C44H41BrCl2N14O6 and a molecular weight of 1012.71 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;5-methylpyrazin-2-amine.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;5-methylpyrazin-2-amine
PubChem CID159454679
Molecular FormulaC44H41BrCl2N14O6
Molecular Weight1012.71 g/mol
Exact Mass1010.19
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;5-methylpyrazin-2-amine
SMILESCC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ncc(Cl)c23)CC1.Cc1cnc(N)cn1.Nc1cnc(-c2ncc(Cl)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1
InChIInChI=1S/C24H20ClN7O3.C15H14BrClN4O3.C5H7N3/c25-16-11-30-20(17-12-28-18(26)13-27-17)21-19(16)15(10-29-21)22(33)24(35)32-8-6-31(7-9-32)23(34)14-4-2-1-3-5-14;1-8(22)20-2-4-21(5-3-20)15(24)13(23)9-6-18-12-11(9)10(17)7-19-14(12)16;1-4-2-8-5(6)3-7-4/h1-5,10-13,29H,6-9H2,(H2,26,28);6-7,18H,2-5H2,1H3;2-3H,1H3,(H2,6,8)
InChIKeyLTUWGQUPHAGWCX-UHFFFAOYSA-N
XLogP4.64
TPSA276.34 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001012.71
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;5-methylpyrazin-2-amine?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;5-methylpyrazin-2-amine (CID 159454679) is 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;5-methylpyrazin-2-amine.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;5-methylpyrazin-2-amine?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;5-methylpyrazin-2-amine is CC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(Br)ncc(Cl)c23)CC1.Cc1cnc(N)cn1.Nc1cnc(-c2ncc(Cl)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;5-methylpyrazin-2-amine?
The InChIKey is LTUWGQUPHAGWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O3.C15H14BrClN4O3.C5H7N3/c25-16-11-30-20(17-12-28-18(26)13-27-17)21-19(16)15(10-29-21)22(33)24(35)32-8-6-31(7-9-32)23(34)14-4-2-1-3-5-14;1-8(22)20-2-4-21(5-3-20)15(24)13(23)9-6-18-12-11(9)10(17)7-19-14(12)16;1-4-2-8-5(6)3-7-4/h1-5,10-13,29H,6-9H2,(H2,26,28);6-7,18H,2-5H2,1H3;2-3H,1H3,(H2,6,8).
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;5-methylpyrazin-2-amine?
1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;5-methylpyrazin-2-amine has a molecular weight of 1012.71 g/mol, XLogP of 4.64, 6 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione;1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione;5-methylpyrazin-2-amine is sourced from PubChem (CID 159454679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).