CAS 451493-31-5|N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-yn-1-yl]quinazolin-6-yl}prop-2-enamide bis(para-toluene sulfonate)|AV-412|MP-412|bis(4-methylbenzene...

General Information

Structure

Molecular Formula

C₄₁H₄₄ClFN₆O₇S₂

Molecular Mass

851.4054632

Exact Mass

850.23854568

Charge

InChI

InChI=1S/C27H28ClFN6O.2C7H8O3S/c1-5-25(36)33-23-16-20-24(30-17-31-26(20)32-19-6-7-22(29)21(28)15-19)14-18(23)8-9-27(2,3)35-12-10-34(4)11-13-35;2*1-6-2-4-7(5-3-6)11(8,9)10/h5-7,14-17H,1,10-13H2,2-4H3,(H,33,36)(H,30,31,32);2*2-5H,1H3,(H,8,9,10)

InChIKey

GTWJVFFZCKODEV-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.C=CC(=O)Nc1cc2c(ncnc2cc1C#CC(N1CCN(CC1)C)(C)C)Nc1ccc(c(c1)Cl)F

Isomeric Smiles

c1(c(cc2c(c1)c(ncn2)Nc1cc(c(cc1)F)Cl)C#CC(N1CCN(CC1)C)(C)C)NC(=O)C=C.c1c(ccc(c1)S(=O)(=O)O)C.c1c(ccc(c1)S(=O)(=O)O)C

Calculated Properties

JChem

Acid pKa

13.248921

H Acceptors

H Donor

LogD (pH = 5.5)

2.6484463

LogD (pH = 7.4)

4.419559

Log P

5.159708

Molar Refractivity

141.4138

Polarizability

54.430214

Polar Surface Area

73.39

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-yn-1-yl]quinazolin-6-yl}prop-2-enamide bis(para-toluene sulfonate)

Synonyms

AV-412MP-412

IUPAC name

bis(4-methylbenzene-1-sulfonic acid); N-{4-[(3-chloro-4-fluorophenyl)amino]-7-[3-methyl-3-(4-methylpiperazin-1-yl)but-1-yn-1-yl]quinazolin-6-yl}prop-2-enamide

Names and Identifiers

Registration numbers

CAS Number

451493-31-5

PubChem SID

162038123

PubChem CID

11700696

Registration numbers

Properties

Safety Information

Storage Condition