Basic information
- CAS
189232-42-6- Standard SMILES
CC(C)n1cnc2c(NCc3ccccc3)nc(NCCCO)nc21- InChIKey
OPQGFIAVPSXOBO-UHFFFAOYSA-N- Molecular formula
- C18H24N6O
- Average molar mass
- 340.4 g/mol
- Monoisotopic mass
- 340.20115941
Names & identifiers
- Preferred name
- Bohemine
- IUPAC
- 3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol
- English name
- BOHEMINE
- Molecular formula
- C18H24N6O
- Molecular weight
- 340.42
Names & synonyms
bohemine189232-42-63-{[6-(benzylamino)-9-(propan-2-yl)-9h-purin-2-yl]amino}propan-1-olCHEBI:86007DTXSID002743653-((6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl)amino)propan-1-olRefChem:1208726-benzylamino-2-(3-hydroxypropylamino)-9-isopropylpurineDTXCID702258443-((6-(Benzylamino)-9-isopropyl-9H-purin-2-yl)amino)propan-1-ol3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-olMFCD04974145
Show more names
Bohemine, 10 mM in DMSO1-Propanol,3-[[9-(1-methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-CDK,MAb,inhibit,rearrangement,Bohemine,proteosynthesis,Extracellular signal regulated kinases,Inhibitor,Cyclin dependent kinase,dk9/cyclin T1,ERK,cytoskeleton,Cdk2/cyclin A,purine,anti-cancer,Cdk2/cyclin E
1-Propanol, 3-[[9-(1-methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-CHEMBL839802-(3-Hydroxypropylamino)-6-benzylamino-9-isopropylpurine2-[(3-hydroxypropyl)amino]-6-benzylamino-9-isopropylpurine3-{[6-(Benzylamino)-9-Isopropyl-9H-Purin-2-Yl]Amino}-1-Propanol3-[[6-(benzylamino)-9-isopropyl-purin-2-yl]amino]propan-1-ol3-{[6-(benzylamino)-9-isopropyl-9H-purin-2-yl]amino}propan-1-olpurine deriv. 1
Database identifiers
- CAS
189232-42-6- PubChem CID
- 2422
- DTXSID
DTXSID00274365- ChEMBL
CHEMBL83980- ChEBI
CHEBI:86007- Nikkaji
- J1.390.828A
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 87.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 390
Physicochemical properties
- Melting point
- 101 · 101-103 °C
- Boiling point
- 589.4 · 589.4±60.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Keep in dark place,Sealed in dry,2-8°C
- solubility
- 50 mg/mL, · chloroform: 50 mg/mL, soluble
- form
- powder
- pka
- 14.94 · 14.94±0.10(Predicted)
- color
- White to off-white
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- WGK Germany
- 3 · 3
Safety & regulation
Safety data
- wgk
- 3
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Suppliers61 total
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Additional notes
DefinitionChEBI: Bohemine is purine substituted on C-2, C-6 and N-9 with (3-hydroxypropyl)amino, benzylamino and isopropyl groups respectively; a synthetic, cell-permeable, cyclin-dependent kinase (CDK) inhibitor that is structurally similar to olomoucine and roscovitine. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor.
Related reactions
2 records
Compound notes
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