1-[4-[6-[[4-[6-(6-thiabicyclo[3.2.1]octa-1(8),2,4-trien-8-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone

C29H26N8OS — CID 175719571

About 1-[4-[6-[[4-[6-(6-thiabicyclo[3.2.1]octa-1(8),2,4-trien-8-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone

1-[4-[6-[[4-[6-(6-thiabicyclo[3.2.1]octa-1(8),2,4-trien-8-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 175719571) has the molecular formula C29H26N8OS and a molecular weight of 534.65 g/mol. Its IUPAC name is 1-[4-[6-[[4-[6-(6-thiabicyclo[3.2.1]octa-1(8),2,4-trien-8-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-(6-thiabicyclo[3.2.1]octa-1(8),2,4-trien-8-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
• PubChem CID: 175719571
• Molecular Formula: C29H26N8OS
• Molecular Weight: 534.65 g/mol
• Exact Mass: 534.20
• IUPAC Name: 1-[4-[6-[[4-[6-(6-thiabicyclo[3.2.1]octa-1(8),2,4-trien-8-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(-c6c7cccc6SC7)cn45)n3)nc2)CC1
• InChI: InChI=1S/C29H26N8OS/c1-19(38)35-11-13-36(14-12-35)22-6-7-26(31-15-22)34-29-30-10-9-23(33-29)24-16-32-27-8-5-20(17-37(24)27)28-21-3-2-4-25(28)39-18-21/h2-10,15-17H,11-14,18H2,1H3,(H,30,31,33,34)
• InChIKey: YYAYMLXJXDOYSC-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 91.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.65
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[[4-[6-(6-thiabicyclo[3.2.1]octa-1(8),2,4-trien-8-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-(6-thiabicyclo[3.2.1]octa-1(8),2,4-trien-8-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone (CID 175719571) is 1-[4-[6-[[4-[6-(6-thiabicyclo[3.2.1]octa-1(8),2,4-trien-8-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-(6-thiabicyclo[3.2.1]octa-1(8),2,4-trien-8-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-(6-thiabicyclo[3.2.1]octa-1(8),2,4-trien-8-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(-c6c7cccc6SC7)cn45)n3)nc2)CC1.

What is the InChIKey of 1-[4-[6-[[4-[6-(6-thiabicyclo[3.2.1]octa-1(8),2,4-trien-8-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?

The InChIKey is YYAYMLXJXDOYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8OS/c1-19(38)35-11-13-36(14-12-35)22-6-7-26(31-15-22)34-29-30-10-9-23(33-29)24-16-32-27-8-5-20(17-37(24)27)28-21-3-2-4-25(28)39-18-21/h2-10,15-17H,11-14,18H2,1H3,(H,30,31,33,34).

What are the key properties of 1-[4-[6-[[4-[6-(6-thiabicyclo[3.2.1]octa-1(8),2,4-trien-8-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone?

1-[4-[6-[[4-[6-(6-thiabicyclo[3.2.1]octa-1(8),2,4-trien-8-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 534.65 g/mol, XLogP of 4.87, 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-(6-thiabicyclo[3.2.1]octa-1(8),2,4-trien-8-yl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 175719571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).