Basic information
- Standard SMILES
CN1CCN(C2CCC(n3nc(-c4ccc(Nc5nc6ccccc6o5)c(F)c4)c4c(N)ncnc43)CC2)CC1- InChIKey
HRJDMHPSFFLTLV-UHFFFAOYSA-N- Molecular formula
- C29H32FN9O
- Average molar mass
- 541.6 g/mol
- Monoisotopic mass
- 541.27138484
Names & identifiers
- Preferred name
- Trans-N2-(4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-fluorophenyl)-1,3-benzoxazol-2-amine
- IUPAC
- N-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-1,3-benzoxazol-2-amine
Names & synonyms
SCHEMBL4826480SCHEMBL5801987SCHEMBL6430378HRJDMHPSFFLTLV-BGYRXZFFSA-NHRJDMHPSFFLTLV-MXVIHJGJSA-Ncis-N2-(4-{4-amino-1-[4-(4-methylpiperazino)-cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-fluorophenyl)-1,3-benzoxazol-2-aminecis-N2-(4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-fluorophenyl)-1,3-benzoxazol-2-amineTrans-N2-(4-{4-amino-1-[4-(4-methylpiperazino)cyclohexyl]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}-2-fluorophenyl)-1,3-benzoxazol-2-amine
Database identifiers
- PubChem CID
- 20817079
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 840
Related reactions
8 records
Compound notes
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