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

C24H20ClN7O3 — CID 15958732

IUPAC1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESNc1cnc(-c2ncc(Cl)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1
InChIInChI=1S/C24H20ClN7O3/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/h1-5,10-13,29H,6-9H2,(H2,26,28)
InChIKeyHNANGQUCGRAOIK-UHFFFAOYSA-N
MW489.92 g/mol
LogP2.42
Rot. Bonds4

About 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

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 (PubChem CID 15958732) has the molecular formula C24H20ClN7O3 and a molecular weight of 489.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
PubChem CID15958732
Molecular FormulaC24H20ClN7O3
Molecular Weight489.92 g/mol
Exact Mass489.13
IUPAC Name1-[7-(5-aminopyrazin-2-yl)-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESNc1cnc(-c2ncc(Cl)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1
InChIInChI=1S/C24H20ClN7O3/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/h1-5,10-13,29H,6-9H2,(H2,26,28)
InChIKeyHNANGQUCGRAOIK-UHFFFAOYSA-N
XLogP2.42
TPSA138.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 15958732) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1cnc(-c2ncc(Cl)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1.
What is the InChIKey of 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?
The InChIKey is HNANGQUCGRAOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O3/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/h1-5,10-13,29H,6-9H2,(H2,26,28).
What are the key properties of 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?
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 has a molecular weight of 489.92 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 15958732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).