Basic information
- Standard SMILES
Cn1cc(C#N)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1c[nH]c2ccc(Cl)cc12- InChIKey
SBUTUZIKMRJAOX-UHFFFAOYSA-N- Molecular formula
- C25H22ClN7O2
- Average molar mass
- 487.9 g/mol
- Monoisotopic mass
- 487.1523507
Names & identifiers
- Preferred name
- 5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-methyl-1H-pyrrole-3-carbonitrile
- IUPAC
- 5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-1-methylpyrrole-3-carbonitrile
Names & synonyms
SCHEMBL5403370SBUTUZIKMRJAOX-UHFFFAOYSA-N5-[2-[(5-chloro-1H-indol-3-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxo-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-d]pyrimidin-3-yl]-1-methyl-1H-pyrrole-3-carbonitrile
Database identifiers
- PubChem CID
- 58980922
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 921
Related reactions
1 records
Compound notes
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