2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone

C27H30N8O2 — CID 118396355

IUPAC2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCOc1nccc(N2CCc3cccc(N4CCN(C(=O)Cn5cnc6cccnc65)[C@H](C)C4)c3C2)n1
InChIInChI=1S/C27H30N8O2/c1-19-15-32(13-14-35(19)25(36)17-34-18-30-22-6-4-10-28-26(22)34)23-7-3-5-20-9-12-33(16-21(20)23)24-8-11-29-27(31-24)37-2/h3-8,10-11,18-19H,9,12-17H2,1-2H3/t19-/m1/s1
InChIKeyQPBZCYDJRKBZRP-LJQANCHMSA-N
MW498.59 g/mol
LogP2.53
Rot. Bonds5

About 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone

2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone (PubChem CID 118396355) has the molecular formula C27H30N8O2 and a molecular weight of 498.59 g/mol. Its IUPAC name is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
PubChem CID118396355
Molecular FormulaC27H30N8O2
Molecular Weight498.59 g/mol
Exact Mass498.25
IUPAC Name2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
SMILESCOc1nccc(N2CCc3cccc(N4CCN(C(=O)Cn5cnc6cccnc65)[C@H](C)C4)c3C2)n1
InChIInChI=1S/C27H30N8O2/c1-19-15-32(13-14-35(19)25(36)17-34-18-30-22-6-4-10-28-26(22)34)23-7-3-5-20-9-12-33(16-21(20)23)24-8-11-29-27(31-24)37-2/h3-8,10-11,18-19H,9,12-17H2,1-2H3/t19-/m1/s1
InChIKeyQPBZCYDJRKBZRP-LJQANCHMSA-N
XLogP2.53
TPSA92.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?
The IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone (CID 118396355) is 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone is COc1nccc(N2CCc3cccc(N4CCN(C(=O)Cn5cnc6cccnc65)[C@H](C)C4)c3C2)n1.
What is the InChIKey of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?
The InChIKey is QPBZCYDJRKBZRP-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30N8O2/c1-19-15-32(13-14-35(19)25(36)17-34-18-30-22-6-4-10-28-26(22)34)23-7-3-5-20-9-12-33(16-21(20)23)24-8-11-29-27(31-24)37-2/h3-8,10-11,18-19H,9,12-17H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone?
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-4-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone has a molecular weight of 498.59 g/mol, XLogP of 2.53, 5 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)-4-[2-(2-methoxypyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone is sourced from PubChem (CID 118396355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).