2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone

C29H34N8O2 — CID 118396054

About 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone

2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (PubChem CID 118396054) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
• PubChem CID: 118396054
• Molecular Formula: C29H34N8O2
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.28
• IUPAC Name: 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
• SMILES: CC(C)Oc1ncc(N2CCc3cccc(N4CCN(C(=O)Cn5cnc6cccnc65)[C@H](C)C4)c3C2)cn1
• InChI: InChI=1S/C29H34N8O2/c1-20(2)39-29-31-14-23(15-32-29)34-11-9-22-6-4-8-26(24(22)17-34)35-12-13-37(21(3)16-35)27(38)18-36-19-33-25-7-5-10-30-28(25)36/h4-8,10,14-15,19-21H,9,11-13,16-18H2,1-3H3/t21-/m1/s1
• InChIKey: FLRGYJGORYTNBU-OAQYLSRUSA-N
• XLogP: 3.31
• TPSA: 92.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (CID 118396054) is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is CC(C)Oc1ncc(N2CCc3cccc(N4CCN(C(=O)Cn5cnc6cccnc65)[C@H](C)C4)c3C2)cn1.

What is the InChIKey of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?

The InChIKey is FLRGYJGORYTNBU-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H34N8O2/c1-20(2)39-29-31-14-23(15-32-29)34-11-9-22-6-4-8-26(24(22)17-34)35-12-13-37(21(3)16-35)27(38)18-36-19-33-25-7-5-10-30-28(25)36/h4-8,10,14-15,19-21H,9,11-13,16-18H2,1-3H3/t21-/m1/s1.

What are the key properties of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?

2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone has a molecular weight of 526.65 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propan-2-yloxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118396054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).