CAS No.425637-18-9,3-(1H-Indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione Suppliers

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Basic Information

Molecular Structure:
CAS No.:	425637-18-9
Name:	3-(1H-Indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione
Article Data:	2

Formula:	C₂₅H₂₂N₆O₂
Molecular Weight:	438.48118
Synonyms:	3-(1H-indol-3-yl)-4-(2-(4-methylpiperazin-1-yl)quinazolin-4-yl)-1H-pyrrole-2,5-dione;AEB071;UNII-7I279E1NZ8;1H-Pyrrole-2,5-dione, 3-(1H-indol-3-yl)-4-(2-(4-methyl-1-piperazinyl)-4-quinazolinyl)-;
Density:	1.407 g/cm³
PSA:	97.71000
LogP:	2.70890

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Specification

The Sotrastaurin is an organic compound with the formula C₂₅H₂₂N₆O₂. The IUPAC name of this chemical is 3-(1H-Indol-3-yl)-4-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]pyrrole-2,5-dione. With the CAS registry number 425637-18-9, it is also named as 1H-Pyrrole-2,5-dione, 3-(1H-indol-3-yl)-4-[2-(4-methyl-1-piperazinyl)-4-quinazolinyl]-. Besides, its molecular weight is 438.4812.

Physical properties about Sotrastaurin are: (1)ACD/LogP: 6.30; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 14; (7)ACD/KOC (pH 5.5): 9; (8)ACD/KOC (pH 7.4): 157; (9)#H bond acceptors: 8; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 94.22 Å²; (13)Index of Refraction: 1.737; (14)Molar Refractivity: 125.32 cm³; (15)Molar Volume: 311.714 cm³; (16)Polarizability: 49.681×10^-24 cm³; (17)Surface Tension: 72.946 dyne/cm; (18)Density: 1.407 g/cm³.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
(2)InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYAE
(3)Std. InChI: InChI=1S/C25H22N6O2/c1-30-10-12-31(13-11-30)25-27-19-9-5-3-7-16(19)22(28-25)21-20(23(32)29-24(21)33)17-14-26-18-8-4-2-6-15(17)18/h2-9,14,26H,10-13H2,1H3,(H,29,32,33)
(4)Std. InChIKey: OAVGBZOFDPFGPJ-UHFFFAOYSA-N