[1-Isopropoxy-3-(5-methyl-1H-pyrazol-3-ylamino)-isoquinolin-6-yl]-(4-methanesulfonyl-piperazin-1-yl)-methanone

HCID 57799671

Notes Reactions

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Basic information

Standard SMILES: Cc1cc(Nc2cc3cc(C(=O)N4CCN(S(C)(=O)=O)CC4)ccc3c(OC(C)C)n2)n[nH]1
InChIKey: NMIBBGJQYOPRBQ-UHFFFAOYSA-N
Molecular formula: C22H28N6O4S
Average molar mass: 472.6 g/mol

Names & identifiers

Preferred name: [1-Isopropoxy-3-(5-methyl-1H-pyrazol-3-ylamino)-isoquinolin-6-yl]-(4-methanesulfonyl-piperazin-1-yl)-methanone
IUPAC: [3-[(5-methyl-1H-pyrazol-3-yl)amino]-1-propan-2-yloxyisoquinolin-6-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

Names & synonyms

SCHEMBL3970470NMIBBGJQYOPRBQ-UHFFFAOYSA-N[1-Isopropoxy-3-(5-methyl-1H-pyrazol-3-ylamino)-isoquinolin-6-yl]-(4-methanesulfonyl-piperazin-1-yl)-methanone

Database identifiers

PubChem CID: 57799671

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 129 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 6
Heavy atoms: 33
Formal charge: 0
Complexity: 782

Related reactions

2 records

New reaction record

HRID 958129As productValidation data from https://doi.org/10.1039/C8SC04228D

HRID 2101154As productuspto-grants-2009_08

Compound notes

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