Basic information
- CAS
101622-51-9- Standard SMILES
Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21- InChIKey
GTVPOLSIJWJJNY-UHFFFAOYSA-N- Molecular formula
- C15H18N6O
- Average molar mass
- 298.34 g/mol
- Monoisotopic mass
- 298.15420922
Overview
Olomoucine is a 9H-purine that is substituted by a (2-hydroxyethyl)nitrilo, benzylnitrilo and a methyl group at positions 2,6 and 9, respectively. It is a cyclin-dependent kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of ethanolamines and a member of 2,6-diaminopurines.
Names & identifiers
- Preferred name
- Olomoucine
- IUPAC
- 2-[[6-(benzylamino)-9-methylpurin-2-yl]amino]ethanol
- English name
- OLOMOUCINE
- Molecular formula
- C15H18N6O
- Molecular weight
- 298.34
Names & synonyms
olomoucine101622-51-9OlomucineNSC-6660966A839B2HYS2-(2-Hydroxyethylamino)-6-(benzylamino)-9-methylpurine2-{[6-(benzylamino)-9-methyl-9H-purin-2-yl]amino}ethan-1-olCHEBI:44661DTXSID90144068ethanol, 2-((9-methyl-6-((phenylmethyl)amino)-9H-purin-2-yl)amino)-Ethanol, 2-[[9-methyl-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-2-((6-(benzylamino)-9-methyl-9H-purin-2-yl)amino)ethan-1-ol
Show more names
NSC 666096Olomoucine,highpurityOLOMOUCINE SYNTHETIC >95%Olomoucine, 10 mM in DMSOOlomoucine,98%,high purityN2-[(2-HYDROXYETHYL)]-N6-BENZYLADENINEOlomoucine - CAS 101622-51-9 - CalbiochemOlomoucine, ATP-competitive CDK inhibitor5-Bromo-21-fluorobenzylamine&hydrochloride
RefChem:856758DTXCID80665592-((6-(Benzylamino)-9-methyl-9H-purin-2-yl)amino)ethanol2-(2-Hydroxyethylamino)-6-benzylamino-9-methylpurine6-(Benzylamino)-2-(2-hydroxyethylamino)-9-methylpurine4erk2-{[6-(benzylamino)-9-methyl-9h-purin-2-yl]amino}ethanolMFCD00189360
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 87.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 338
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Melting Point126 °C
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 120 · 120-130 °C
- Boiling point
- 579.6 · 579.6±60.0 °C(Predicted)
- Density
- 1.36 · 1.36
- storage temp.
- -20 °C · -20°C
- solubility
- DMSO, Methanol (Slightly)
- form
- Solid
- pka
- 14.55 · 14.55±0.10(Predicted)
- color
- White to off-white
- InChI
- 1S/C15H18N6O/c1-21-10-18-12-13(17-9-11-5-3-2-4-6-11)19-15(16-7-8-22)20-14(12)21/h2-6,10,22H,7-9H2,1H3,(H2,16,17,19,20)
- InChIKey
- GTVPOLSIJWJJNY-UHFFFAOYSA-N
- SMILES
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29339980
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationCompounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Cellular LocationsCytoplasm
Applications
UsesA purine derivative which inhibits cyclin-dependent kinases and induces G1 arrest.
Suppliers34 total
Hubei Chuchang Biotech Co., Ltd.+86-18727130788 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
InvivoChem中国13549236410 · [email protected]
MedBio脉铂医药021-69568360 18916172912 · [email protected]
銳迪國際科技有限公司18024082417 · [email protected]
BOC Sciences1-631-485-4226; 16314854226 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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