Basic information
- Standard SMILES
CN1CCN(c2cc(-c3ccc4c(c3)CN(C(=O)OC3CCN(S(=O)(=O)C5CCCC5)CC3)CC4)nc(N)n2)CC1- InChIKey
AREVCYKXHPGOAW-UHFFFAOYSA-N- Molecular formula
- C29H41N7O4S
- Average molar mass
- 583.7 g/mol
Names & identifiers
- Preferred name
- 1-(Cyclopentylsulfonyl)piperidin-4-yl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydroisoquinoline-2(1h)-carboxylate
- IUPAC
- (1-cyclopentylsulfonylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
Names & synonyms
SCHEMBL2804940AREVCYKXHPGOAW-UHFFFAOYSA-N1-(cyclopentylsulfonyl)piperidin-4-yl 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydroisoquinoline-2(1h)-carboxylate
Database identifiers
- PubChem CID
- 49779703
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 990
Related reactions
1 records
Compound notes
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