ethane;2-hydroxy-1-[2-methyl-4-[5-[3-methyl-2-(2-phenoxyethoxymethyl)imidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone

C29H37N7O4 — CID 145171907

About ethane;2-hydroxy-1-[2-methyl-4-[5-[3-methyl-2-(2-phenoxyethoxymethyl)imidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone

ethane;2-hydroxy-1-[2-methyl-4-[5-[3-methyl-2-(2-phenoxyethoxymethyl)imidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 145171907) has the molecular formula C29H37N7O4 and a molecular weight of 547.66 g/mol. Its IUPAC name is ethane;2-hydroxy-1-[2-methyl-4-[5-[3-methyl-2-(2-phenoxyethoxymethyl)imidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: ethane;2-hydroxy-1-[2-methyl-4-[5-[3-methyl-2-(2-phenoxyethoxymethyl)imidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone
• PubChem CID: 145171907
• Molecular Formula: C29H37N7O4
• Molecular Weight: 547.66 g/mol
• Exact Mass: 547.29
• IUPAC Name: ethane;2-hydroxy-1-[2-methyl-4-[5-[3-methyl-2-(2-phenoxyethoxymethyl)imidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone
• SMILES: CC.CC1CN(c2ncc(-c3ccc4nc(COCCOc5ccccc5)n(C)c4n3)cn2)CCN1C(=O)CO
• InChI: InChI=1S/C27H31N7O4.C2H6/c1-19-16-33(10-11-34(19)25(36)17-35)27-28-14-20(15-29-27)22-8-9-23-26(31-22)32(2)24(30-23)18-37-12-13-38-21-6-4-3-5-7-21;1-2/h3-9,14-15,19,35H,10-13,16-18H2,1-2H3;1-2H3
• InChIKey: OZKJXBLVVAGNDQ-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 118.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.66
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-1-[2-methyl-4-[5-[3-methyl-2-(2-phenoxyethoxymethyl)imidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The IUPAC name of ethane;2-hydroxy-1-[2-methyl-4-[5-[3-methyl-2-(2-phenoxyethoxymethyl)imidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 145171907) is ethane;2-hydroxy-1-[2-methyl-4-[5-[3-methyl-2-(2-phenoxyethoxymethyl)imidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for ethane;2-hydroxy-1-[2-methyl-4-[5-[3-methyl-2-(2-phenoxyethoxymethyl)imidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The canonical SMILES for ethane;2-hydroxy-1-[2-methyl-4-[5-[3-methyl-2-(2-phenoxyethoxymethyl)imidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC.CC1CN(c2ncc(-c3ccc4nc(COCCOc5ccccc5)n(C)c4n3)cn2)CCN1C(=O)CO.

What is the InChIKey of ethane;2-hydroxy-1-[2-methyl-4-[5-[3-methyl-2-(2-phenoxyethoxymethyl)imidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone?

The InChIKey is OZKJXBLVVAGNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4.C2H6/c1-19-16-33(10-11-34(19)25(36)17-35)27-28-14-20(15-29-27)22-8-9-23-26(31-22)32(2)24(30-23)18-37-12-13-38-21-6-4-3-5-7-21;1-2/h3-9,14-15,19,35H,10-13,16-18H2,1-2H3;1-2H3.

What are the key properties of ethane;2-hydroxy-1-[2-methyl-4-[5-[3-methyl-2-(2-phenoxyethoxymethyl)imidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone?

ethane;2-hydroxy-1-[2-methyl-4-[5-[3-methyl-2-(2-phenoxyethoxymethyl)imidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 547.66 g/mol, XLogP of 3.08, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-hydroxy-1-[2-methyl-4-[5-[3-methyl-2-(2-phenoxyethoxymethyl)imidazo[4,5-b]pyridin-5-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 145171907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).