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1062169-56-5

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Basic Information
CAS No.: 1062169-56-5
Name: WYE-354
Molecular Structure:
Molecular Structure of 1062169-56-5 (WYE-354)
Formula: C24H29N7O5
Molecular Weight: 495.53
Synonyms: WYE354;
Density: 1.46g/cm3
Boiling Point: 594.202 °C at 760 mmHg
Flash Point: 313.162 °C
PSA: 123.94000
LogP: 2.98740
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Specification

The WYE-354, with CAS registry number 1062169-56-5, has the systematic name of methyl 4-[6-[4-(methoxycarbonylamino)phenyl]-4-morpholino-pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate. Its molecular weight is 495.53. And the chemical formula of this chemical is C24H29N7O5.

Physical properties of WYE-354: (1)ACD/LogP: 2.36; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.288; (4)ACD/LogD (pH 7.4): 2.36; (5)ACD/BCF (pH 5.5): 31.038; (6)ACD/BCF (pH 7.4): 36.567; (7)ACD/KOC (pH 5.5): 388.154; (8)ACD/KOC (pH 7.4): 457.293; (9)#H bond acceptors: 12; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 123.94 Å2; (13)Index of Refraction: 1.692; (14)Molar Refractivity: 129.997 cm3; (15)Molar Volume: 339.368 cm3; (16)Polarizability: 51.535×10-24cm3; (17)Surface Tension: 59.425 dyne/cm; (18)Density: 1.46 g/cm3; (19)Flash Point: 313.162 °C; (20)Enthalpy of Vaporization: 88.574 kJ/mol; (21)Boiling Point: 594.202 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)Nc1ccc(cc1)c2nc3c(cnn3C4CCN(CC4)C(=O)OC)c(n2)N5CCOCC5
(2)InChI: InChI=1/C24H29N7O5/c1-34-23(32)26-17-5-3-16(4-6-17)20-27-21(29-11-13-36-14-12-29)19-15-25-31(22(19)28-20)18-7-9-30(10-8-18)24(33)35-2/h3-6,15,18H,7-14H2,1-2H3,(H,26,32)
(3)InChIKey: IMXHGCRIEAKIBU-UHFFFAOYAJ
(4)Std. InChI: InChI=1S/C24H29N7O5/c1-34-23(32)26-17-5-3-16(4-6-17)20-27-21(29-11-13-36-14-12-29)19-15-25-31(22(19)28-20)18-7-9-30(10-8-18)24(33)35-2/h3-6,15,18H,7-14H2,1-2H3,(H,26,32)
(5)Std. InChIKey: IMXHGCRIEAKIBU-UHFFFAOYSA-N