Olomoucine

C15H18N6OCAS 101622-51-9298.35 g/mol

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NNNHNHNHON
AlcoholSecondary amine

Properties

Molecular formula
C15H18N6O
Molar mass
298.35 g/mol
Exact mass
298.1542 Da
Melting point
125–126 °C
logP
0.80Crippen estimate
Polar surface area
91.1 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
5

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
101622-51-9
SMILES
Cn1cnc2c(NCc3ccccc3)[nH]c(=NCCO)nc21
InChIKey
GTVPOLSIJWJJNY-UHFFFAOYSA-N
InChI
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)
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.36 (m, J = 7.7, 1.6 Hz, 2H), 7.36 (m, J = 7.7 Hz, 2H), 7.36 (m, J = 7.7, 1.6 Hz, 1H), 7.31 (s, 1H), 4.29 (s, 2H), 3.96 (t, J = 7.0 Hz, 2H), 3.79 (t, J = 7.0 Hz, 2H), 3.65 (s, 3H), 3.60 (br s, 1H), 3.60 (br s, 1H), 2.00 (br s, 1H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 157.5, 143.2, 138.6, 132.4, 129.4, 128.4, 127.7, 127.0, 126.6, 67.1, 45.2, 44.8, 33.2.
[M + H]+
[M + H]+ Calcd for C15H19N6O 299.1615
[M + Na]+
[M + Na]+ Calcd for C15H18N6NaO 321.1434
[M − H]−
[M − H]− Calcd for C15H17N6O 297.1469
Elemental analysis
Anal. Calcd for C15H18N6O: C, 60.39; H, 6.08; N, 28.17.

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Names and synonyms

8 names
  • Ethanol, 2-[[9-methyl-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-
  • 2-[[9-Methyl-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]ethanol
  • 6-(Benzylamino)-2-(2-hydroxyethylamino)-9-methylpurine
  • 2-(2′-Hydroxyethylamino)-9-methyl-6-(benzylamino)purine
  • 2-(2-Hydroxyethylamino)-6-(benzylamino)-9-methylpurine
  • NSC 666096
  • 2-(6-Benzylamino-9-methyl-9H-purin-2-ylamino)-ethanol
  • 2-[[6-(Benzylamino)-9-methylpurin-2-yl]amino]ethanol

Work with Olomoucine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Seliciclib186692-46-654 % similar 2,6-Dichloro-9-methyl-9H-purine2382-10-732 % similar Benzyladenosine4294-16-030 % similar Benzylethanolamine104-63-230 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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