[(1S,2S)-4-(4-{[(1S)-2,3-dihydro-1H-inden-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]methyl sulfamate

• ChemBase ID: 313021
• Molecular Formular: C21H25N5O4S
• Molecular Mass: 443.5193
• Monoisotopic Mass: 443.16272531
• SMILES: S(=O)(=O)(OC[C@H]1[C@H](CC(C1)n1c2ncnc(c2cc1)N[C@H]1CCc2ccccc12)O)N
• Canonical SMILES: O[C@H]1CC(C[C@H]1COS(=O)(=O)N)n1ccc2c1ncnc2N[C@H]1CCc2c1cccc2
• InChI: InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14-,15?,18-,19-/m0/s1
• InChIKey: MPUQHZXIXSTTDU-ZIODWWTISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,2S)-4-(4-{[(1S)-2,3-dihydro-1H-inden-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2-hydroxycyclopentyl]methyl sulfamate
• IUPAC Traditional name: [(1S,2S)-4-{4-[(1S)-2,3-dihydro-1H-inden-1-ylamino]pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate
• Synonyms: MLN4924

Database IDs

• CAS Number: 905579-51-3

CALCULATED PROPERTIES

• Acid pKa: 11.398339
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.07547859
• LogD (pH = 7.4): 1.2282015
• Log P: 1.4207187
• Molar Refractivity: 117.2266 cm^3
• Polarizability: 45.43473 Å^3
• Polar Surface Area: 132.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: E1 Activating

Product Information

• Salt Data: Free Base