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Seliciclib

C19H26N6OCAS 186692-46-6354.46 g/mol

Open in Covalent MOL file
OHNNNNNHHN
AlcoholSecondary amine

Properties

Molecular formula
C19H26N6O
Molar mass
354.46 g/mol
Exact mass
354.2168 Da
Melting point
106–108 °C
logP
2.62Crippen estimate
Polar surface area
91.1 Ų
H-bond donors / acceptors
3 / 5
Rotatable bonds
7
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
186692-46-6
SMILES
CC[C@H](CO)N=c1nc2c(ncn2C(C)C)c(NCc2ccccc2)[nH]1
InChIKey
BTIHMVBBUGXLCJ-OAHLLOKOSA-N
InChI
InChI=1S/C19H26N6O/c1-4-15(11-26)22-19-23-17(20-10-14-8-6-5-7-9-14)16-18(24-19)25(12-21-16)13(2)3/h5-9,12-13,15,26H,4,10-11H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1

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Names and synonyms

10 names
  • 1-Butanol, 2-[[9-(1-methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-, (2R)-
  • 1-Butanol, 2-[[9-(1-methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-, (R)-
  • (2R)-2-[[9-(1-Methylethyl)-6-[(phenylmethyl)amino]-9H-purin-2-yl]amino]-1-butanol
  • Roscovitine
  • CYC 202
  • R-Roscovitine
  • 2-(R)-(1-Ethyl-2-hydroxyethylamino)-6-benzylamino-9-isopropylpurine
  • Roscovitin
  • (R)-Roscovitine
  • (2R)-2-[[6-(Benzylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

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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

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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