1-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione;ethane

C27H29N7O3 — CID 142160286

About 1-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione;ethane

1-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione;ethane (PubChem CID 142160286) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 1-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione;ethane.

Molecular Properties

• Compound Name: 1-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione;ethane
• PubChem CID: 142160286
• Molecular Formula: C27H29N7O3
• Molecular Weight: 499.58 g/mol
• Exact Mass: 499.23
• IUPAC Name: 1-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione;ethane
• SMILES: CC.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3cncc(N)n3)nccc12
• InChI: InChI=1S/C25H23N7O3.C2H6/c1-15-14-31(24(34)16-5-3-2-4-6-16)9-10-32(15)25(35)23(33)18-11-29-21-17(18)7-8-28-22(21)19-12-27-13-20(26)30-19;1-2/h2-8,11-13,15,29H,9-10,14H2,1H3,(H2,26,30);1-2H3/t15-;/m1./s1
• InChIKey: JPLMRLRYGRZSDM-XFULWGLBSA-N
• XLogP: 3.18
• TPSA: 138.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.58
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione;ethane?

The IUPAC name of 1-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione;ethane (CID 142160286) is 1-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione;ethane.

What is the SMILES notation for 1-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione;ethane?

The canonical SMILES for 1-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione;ethane is CC.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3cncc(N)n3)nccc12.

What is the InChIKey of 1-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione;ethane?

The InChIKey is JPLMRLRYGRZSDM-XFULWGLBSA-N. The full InChI is InChI=1S/C25H23N7O3.C2H6/c1-15-14-31(24(34)16-5-3-2-4-6-16)9-10-32(15)25(35)23(33)18-11-29-21-17(18)7-8-28-22(21)19-12-27-13-20(26)30-19;1-2/h2-8,11-13,15,29H,9-10,14H2,1H3,(H2,26,30);1-2H3/t15-;/m1./s1.

What are the key properties of 1-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione;ethane?

1-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione;ethane has a molecular weight of 499.58 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(6-aminopyrazin-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione;ethane is sourced from PubChem (CID 142160286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).