2-[6-[6-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone

C27H28N6O — CID 147370274

IUPAC2-[6-[6-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCNc1ccc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)cn1
InChIInChI=1S/C27H28N6O/c1-28-26-6-5-21(18-31-26)19-3-4-22-17-30-24(14-23(22)13-19)16-25(34)20-7-8-29-27(15-20)33-11-9-32(2)10-12-33/h3-8,13-15,17-18H,9-12,16H2,1-2H3,(H,28,31)
InChIKeyDIYRPPBUCIBBCK-UHFFFAOYSA-N
MW452.56 g/mol
LogP3.91
Rot. Bonds6

About 2-[6-[6-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone

2-[6-[6-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone (PubChem CID 147370274) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[6-[6-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[6-[6-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
PubChem CID147370274
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC Name2-[6-[6-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone
SMILESCNc1ccc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)cn1
InChIInChI=1S/C27H28N6O/c1-28-26-6-5-21(18-31-26)19-3-4-22-17-30-24(14-23(22)13-19)16-25(34)20-7-8-29-27(15-20)33-11-9-32(2)10-12-33/h3-8,13-15,17-18H,9-12,16H2,1-2H3,(H,28,31)
InChIKeyDIYRPPBUCIBBCK-UHFFFAOYSA-N
XLogP3.91
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[6-[6-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone with MolForge

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Related Compounds

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{5-[4-(Dimethylamino)piperidin-1-Yl]-1h-Imidazo[4,5-B]pyridin-2-Yl}[2-(Isoquinolin-4-Yl)pyridin-4-Yl]methanone
CID 49785477
[2,3-Dihydro-8-(4-methyl-1-piperazinyl)-1H-pyrrolo[3,2-g]isoquinolin-1-yl]-5-quinolinylmethanone
CID 44404241
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]piperidine-4-carboxylic Acid(2-Pyrrolidin-1-ylethyl)amide
CID 46900235
2''-Phenylamino-6-piperazin-1-yl[2,4'']bipyridinyl-4-carboxylic Acid Methyl Amide
CID 46901384
2-Piperazin-1-yl-6-[2-(propan-2-ylamino)-4-pyridinyl]pyridine-4-carboxamide
CID 46901542
(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-phenyl-2-pyridinyl]methanone
CID 57690545
Cinuperone
CID 133832
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CID 49800159

Frequently Asked Questions

What is the IUPAC name of 2-[6-[6-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The IUPAC name of 2-[6-[6-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone (CID 147370274) is 2-[6-[6-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone.
What is the SMILES notation for 2-[6-[6-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The canonical SMILES for 2-[6-[6-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone is CNc1ccc(-c2ccc3cnc(CC(=O)c4ccnc(N5CCN(C)CC5)c4)cc3c2)cn1.
What is the InChIKey of 2-[6-[6-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
The InChIKey is DIYRPPBUCIBBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-28-26-6-5-21(18-31-26)19-3-4-22-17-30-24(14-23(22)13-19)16-25(34)20-7-8-29-27(15-20)33-11-9-32(2)10-12-33/h3-8,13-15,17-18H,9-12,16H2,1-2H3,(H,28,31).
What are the key properties of 2-[6-[6-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone?
2-[6-[6-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone has a molecular weight of 452.56 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[6-(methylamino)-3-pyridinyl]isoquinolin-3-yl]-1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]ethanone is sourced from PubChem (CID 147370274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).