CAS No.905579-51-3,Sulfamic acid [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl ester Suppliers

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Molecular Structure:
CAS No.:	905579-51-3
Name:	Sulfamic acid [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl ester
Article Data:	8

Formula:	C₂₁H₂₅N₅O₄S
Molecular Weight:	443.527
Synonyms:	Sulfamic acid [(1S,2S,4R)-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl]-2-hydroxycyclopentyl]methyl ester;Pevonedistat;
Density:	1.6±0.1 g/cm³
Melting Point:	161-163 °C
Boiling Point:	721.0±70.0 °C at 760 mmHg
Flash Point:	389.9±35.7 °C
Appearance:	White Solid
PSA:	140.74000
LogP:	3.91690

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Specification

The MLN 4924, with the CAS registry number 905579-51-3, is also known as Pevonedistat. It belongs to the product categories of Bases & Related Reagents; Carbohydrates & Derivatives; Heterocycles; Inhibitors; Intermediates & Fine Chemicals; Nucleotides; Pharmaceuticals. This chemical's molecular formula is C₂₁H₂₅N₅O₄S and molecular weight is 443.52. What's more, its systematic name is [(1S,2S,4R)-4-{4-[(1S)-2,3-Dihydro-1H-inden-1-ylamino]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}-2-hydroxycyclopentyl]methyl sulfamate. This chemical is used as a potent and selective inhibitor of NAE.

Physical properties of MLN 4924 are: (1)ACD/LogP: 2.16±0.95; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.58; (4)ACD/LogD (pH 7.4): 2.14; (5)ACD/BCF (pH 5.5): 6.76; (6)ACD/BCF (pH 7.4): 24.46; (7)ACD/KOC (pH 5.5): 93.52; (8)ACD/KOC (pH 7.4): 338.62; (9)#H bond acceptors: 9; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 140.74 Å²; (13)Index of Refraction: 1.769; (14)Molar Refractivity: 113.6±0.5 cm³; (15)Molar Volume: 273.6±7.0 cm³; (16)Polarizability: 45.0±0.5×10^-24cm³; (17)Surface Tension: 72.3±7.0 dyne/cm; (18)Density: 1.6±0.1 g/cm³; (19)Flash Point: 389.9±35.7 °C; (20)Enthalpy of Vaporization: 110.6±3.0 kJ/mol; (21)Boiling Point: 721.0±70.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±2.4 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc2c(c1)CC[C@@H]2Nc3c4ccn(c4ncn3)[C@@H]5C[C@H]([C@@H](C5)O)COS(=O)(=O)N
(2)Std. 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
(3)Std. InChIKey: MPUQHZXIXSTTDU-QGWWYQLQSA-N