1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(3E)-3-ethenylpenta-1,3-dien-2-yl]piperazin-1-yl]prop-2-en-1-one;ethane

C28H35N7O2 — CID 142160176

About 1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(3E)-3-ethenylpenta-1,3-dien-2-yl]piperazin-1-yl]prop-2-en-1-one;ethane

1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(3E)-3-ethenylpenta-1,3-dien-2-yl]piperazin-1-yl]prop-2-en-1-one;ethane (PubChem CID 142160176) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(3E)-3-ethenylpenta-1,3-dien-2-yl]piperazin-1-yl]prop-2-en-1-one;ethane.

Molecular Properties

• Compound Name: 1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(3E)-3-ethenylpenta-1,3-dien-2-yl]piperazin-1-yl]prop-2-en-1-one;ethane
• PubChem CID: 142160176
• Molecular Formula: C28H35N7O2
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.29
• IUPAC Name: 1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(3E)-3-ethenylpenta-1,3-dien-2-yl]piperazin-1-yl]prop-2-en-1-one;ethane
• SMILES: C=C/C(=C\C)C(=C)N1CCN(C(=C)C(=O)c2c[nH]c3c(-c4cnc(N)cn4)ncc(OC)c23)CC1.CC
• InChI: InChI=1S/C26H29N7O2.C2H6/c1-6-18(7-2)16(3)32-8-10-33(11-9-32)17(4)26(34)19-12-30-25-23(19)21(35-5)14-31-24(25)20-13-29-22(27)15-28-20;1-2/h6-7,12-15,30H,1,3-4,8-11H2,2,5H3,(H2,27,29);1-2H3/b18-7+
• InChIKey: PKCUQLNDDMLKJN-CWSPIBBISA-N
• XLogP: 4.60
• TPSA: 113.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(3E)-3-ethenylpenta-1,3-dien-2-yl]piperazin-1-yl]prop-2-en-1-one;ethane?

The IUPAC name of 1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(3E)-3-ethenylpenta-1,3-dien-2-yl]piperazin-1-yl]prop-2-en-1-one;ethane (CID 142160176) is 1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(3E)-3-ethenylpenta-1,3-dien-2-yl]piperazin-1-yl]prop-2-en-1-one;ethane.

What is the SMILES notation for 1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(3E)-3-ethenylpenta-1,3-dien-2-yl]piperazin-1-yl]prop-2-en-1-one;ethane?

The canonical SMILES for 1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(3E)-3-ethenylpenta-1,3-dien-2-yl]piperazin-1-yl]prop-2-en-1-one;ethane is C=C/C(=C\C)C(=C)N1CCN(C(=C)C(=O)c2c[nH]c3c(-c4cnc(N)cn4)ncc(OC)c23)CC1.CC.

What is the InChIKey of 1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(3E)-3-ethenylpenta-1,3-dien-2-yl]piperazin-1-yl]prop-2-en-1-one;ethane?

The InChIKey is PKCUQLNDDMLKJN-CWSPIBBISA-N. The full InChI is InChI=1S/C26H29N7O2.C2H6/c1-6-18(7-2)16(3)32-8-10-33(11-9-32)17(4)26(34)19-12-30-25-23(19)21(35-5)14-31-24(25)20-13-29-22(27)15-28-20;1-2/h6-7,12-15,30H,1,3-4,8-11H2,2,5H3,(H2,27,29);1-2H3/b18-7+;.

What are the key properties of 1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(3E)-3-ethenylpenta-1,3-dien-2-yl]piperazin-1-yl]prop-2-en-1-one;ethane?

1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(3E)-3-ethenylpenta-1,3-dien-2-yl]piperazin-1-yl]prop-2-en-1-one;ethane has a molecular weight of 501.64 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(5-aminopyrazin-2-yl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(3E)-3-ethenylpenta-1,3-dien-2-yl]piperazin-1-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 142160176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).