Basic information
- Standard SMILES
CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)c1- InChIKey
TXXJQAFNHFCNSM-YCWQAUFUSA-N- Molecular formula
- C40H45N11O3
- Average molar mass
- 727.9 g/mol
Names & identifiers
- Preferred name
- 1-((R)-1-{6-(2,2-Diphenyl-ethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyl-pyrazol-1-yl)-2,3-dihydroxy-cyclopentyl]-9H-purin-2-yl}-pyrrolidin-3-yl)-3-pyridin-4-ylmethyl-urea
- IUPAC
- 1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-4-ylmethyl)urea
Names & synonyms
SCHEMBL589921TXXJQAFNHFCNSM-YCWQAUFUSA-N1-((r)-1-{6-(2,2-diphenyl-ethylamino)-9-[(1r,2s,3r,4s)-4-(4-ethyl-pyrazol-1-yl)-2,3-dihydroxy-cyclopentyl]-9h purin-2-yl}-pyrrolidin-3-yl)-3-pyridin-4-ylmethyl-urea1-((R)-1-{6-(2,2-Diphenyl-ethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyl-pyrazol-1-yl)-2,3-dihydroxy-cyclopentyl]-9H-purin-2-yl}-pyrrolidin-3-yl)-3-pyridin-4-ylmethyl-urea
Database identifiers
- PubChem CID
- 66736262
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 171 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 12
- Heavy atoms
- 54
- Formal charge
- 0
- Complexity
- 1,170
Related reactions
1 records
Compound notes
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