1-[4-[6-[[4-[6-(1-benzofuran-2-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone

C30H26N8O2 — CID 155573004

About 1-[4-[6-[[4-[6-(1-benzofuran-2-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone

1-[4-[6-[[4-[6-(1-benzofuran-2-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 155573004) has the molecular formula C30H26N8O2 and a molecular weight of 530.59 g/mol. Its IUPAC name is 1-[4-[6-[[4-[6-(1-benzofuran-2-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-[[4-[6-(1-benzofuran-2-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
• PubChem CID: 155573004
• Molecular Formula: C30H26N8O2
• Molecular Weight: 530.59 g/mol
• Exact Mass: 530.22
• IUPAC Name: 1-[4-[6-[[4-[6-(1-benzofuran-2-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc5ccc(-c6cc7ccccc7o6)cn45)n3)nc2)CC1
• InChI: InChI=1S/C30H26N8O2/c1-20(39)36-12-14-37(15-13-36)23-7-8-28(32-17-23)35-30-31-11-10-24(34-30)25-18-33-29-9-6-22(19-38(25)29)27-16-21-4-2-3-5-26(21)40-27/h2-11,16-19H,12-15H2,1H3,(H,31,32,34,35)
• InChIKey: RGFWSXDSPJFZIM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 104.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[4-[6-(1-benzofuran-2-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[6-[[4-[6-(1-benzofuran-2-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone (CID 155573004) is 1-[4-[6-[[4-[6-(1-benzofuran-2-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[6-[[4-[6-(1-benzofuran-2-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[6-[[4-[6-(1-benzofuran-2-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc5ccc(-c6cc7ccccc7o6)cn45)n3)nc2)CC1.

What is the InChIKey of 1-[4-[6-[[4-[6-(1-benzofuran-2-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?

The InChIKey is RGFWSXDSPJFZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8O2/c1-20(39)36-12-14-37(15-13-36)23-7-8-28(32-17-23)35-30-31-11-10-24(34-30)25-18-33-29-9-6-22(19-38(25)29)27-16-21-4-2-3-5-26(21)40-27/h2-11,16-19H,12-15H2,1H3,(H,31,32,34,35).

What are the key properties of 1-[4-[6-[[4-[6-(1-benzofuran-2-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?

1-[4-[6-[[4-[6-(1-benzofuran-2-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 530.59 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-[[4-[6-(1-benzofuran-2-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 155573004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).