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

C27H30N8O — CID 118396317

IUPAC2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[2-(5-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
SMILESCc1cnc(N2CCc3cccc(N4CCN(C(=O)Cn5cnc6cccnc65)C(C)C4)c3C2)nc1
InChIInChI=1S/C27H30N8O/c1-19-13-29-27(30-14-19)33-10-8-21-5-3-7-24(22(21)16-33)32-11-12-35(20(2)15-32)25(36)17-34-18-31-23-6-4-9-28-26(23)34/h3-7,9,13-14,18,20H,8,10-12,15-17H2,1-2H3
InChIKeyVCUFUIOJQPSMJD-UHFFFAOYSA-N
MW482.59 g/mol
LogP2.83
Rot. Bonds4

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

2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[2-(5-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (PubChem CID 118396317) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[2-(5-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[2-(5-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
PubChem CID118396317
Molecular FormulaC27H30N8O
Molecular Weight482.59 g/mol
Exact Mass482.25
IUPAC Name2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[2-(5-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
SMILESCc1cnc(N2CCc3cccc(N4CCN(C(=O)Cn5cnc6cccnc65)C(C)C4)c3C2)nc1
InChIInChI=1S/C27H30N8O/c1-19-13-29-27(30-14-19)33-10-8-21-5-3-7-24(22(21)16-33)32-11-12-35(20(2)15-32)25(36)17-34-18-31-23-6-4-9-28-26(23)34/h3-7,9,13-14,18,20H,8,10-12,15-17H2,1-2H3
InChIKeyVCUFUIOJQPSMJD-UHFFFAOYSA-N
XLogP2.83
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[2-(5-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2R)-4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 118396298
1-[(2R)-4-[2-(cyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 118396133
1-[4-[2-(2-ethoxypyrimidin-5-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 129021509
1-[8-[4-(2-imidazo[4,5-b]pyridin-3-ylacetyl)-3-methylpiperazin-1-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-morpholin-4-ylethanone
CID 118396097
2-imidazo[4,5-b]pyridin-3-yl-1-[4-[2-(6-methoxypyrazin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]ethanone
CID 118396330
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
1-[4-[2-(4,6-dimethoxy-1,3,5-triazin-2-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 129021565
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396307
1-[4-[4-fluoro-2-(2-methylsulfinylpyrimidin-5-yl)phenyl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 91611755
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-2-[2-(5-methyl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396039
1-[4-[4-(4-fluoro-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 78147452
2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 78147536

Frequently Asked Questions

What is the IUPAC name of 2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[2-(5-methylpyrimidin-2-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-[2-methyl-4-[2-(5-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone (CID 118396317) is 2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[2-(5-methylpyrimidin-2-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-[2-methyl-4-[2-(5-methylpyrimidin-2-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-[2-methyl-4-[2-(5-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is Cc1cnc(N2CCc3cccc(N4CCN(C(=O)Cn5cnc6cccnc65)C(C)C4)c3C2)nc1.
What is the InChIKey of 2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[2-(5-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?
The InChIKey is VCUFUIOJQPSMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O/c1-19-13-29-27(30-14-19)33-10-8-21-5-3-7-24(22(21)16-33)32-11-12-35(20(2)15-32)25(36)17-34-18-31-23-6-4-9-28-26(23)34/h3-7,9,13-14,18,20H,8,10-12,15-17H2,1-2H3.
What are the key properties of 2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[2-(5-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone?
2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[2-(5-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone has a molecular weight of 482.59 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazo[4,5-b]pyridin-3-yl-1-[2-methyl-4-[2-(5-methylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118396317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).