chempirical

6-[4-[(4-Ethyl-1-piperazinyl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-D]pyrimidin-4-amine

C27H32N6CAS 497839-62-0440.60 g/mol

Open in Covalent MOL file
NNNNNHNH
Tertiary amine

Properties

Molecular formula
C27H32N6
Molar mass
440.60 g/mol
Exact mass
440.2688 Da
logP
4.36Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
6
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
497839-62-0
SMILES
CCN1CCN(Cc2ccc(-c3cc4c(=N[C@H](C)c5ccccc5)nc[nH]c4[nH]3)cc2)CC1
InChIKey
OONFNUWBHFSNBT-HXUWFJFHSA-N
InChI
InChI=1S/C27H32N6/c1-3-32-13-15-33(16-14-32)18-21-9-11-23(12-10-21)25-17-24-26(28-19-29-27(24)31-25)30-20(2)22-7-5-4-6-8-22/h4-12,17,19-20H,3,13-16,18H2,1-2H3,(H2,28,29,30,31)/t20-/m1/s1

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Names and synonyms

5 names
  • 7H-Pyrrolo[2,3-d]pyrimidin-4-amine, 6-[4-[(4-ethyl-1-piperazinyl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-
  • 1H-Pyrrolo[2,3-d]pyrimidin-4-amine, 6-[4-[(4-ethyl-1-piperazinyl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-
  • [6-[4-[(4-Ethylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-((R)-1-phenylethyl)amine
  • AEE 788
  • NVP-AEE 788

Work with 6-[4-[(4-Ethyl-1-piperazinyl)methyl]phenyl]-N-[(1R)-1-phenylethyl]-7H-pyrrolo[2,3-D]pyrimidin-4-amine

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

5-[(4-Ethyl-1-piperazinyl)methyl]-2-pyridinamine1180132-17-535 % similar

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

Elsewhere

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